2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine

C118H148Cl2F5N9O10S5 — CID 158892839

IUPAC2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine
SMILESCC(C)c1ccc(-n2cncn2)cc1F.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1Cl.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1F.CC(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.Cc1cc(-n2cncn2)ccc1C(C)C.Cc1ccc(C(C)C)c(C)c1.Cc1ncccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)c(C)c1.[C-]#[N+]c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C12H15ClO2S.C12H15FO2S.C12H15N3.C11H12FN3.C11H13N.C11H16.C10H13ClO2S.C10H10FN.2C10H13FO2S.C9H13N/c2*1-8(2)11-6-5-10(7-12(11)13)16(14,15)9-3-4-9;1-9(2)12-5-4-11(6-10(12)3)15-8-13-7-14-15;1-8(2)10-4-3-9(5-11(10)12)15-7-13-6-14-15;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-6-5-9(3)7-10(11)4;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)8-4-5-10(9(11)6-8)14(3,12)13;1-7(2)9-5-4-6-10-8(9)3/h2*5-9H,3-4H2,1-2H3;4-9H,1-3H3;3-8H,1-2H3;5-8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-2H3;2*4-7H,1-3H3;4-7H,1-3H3
InChIKeyJELKJERVEAWFIC-UHFFFAOYSA-N
MW2178.77 g/mol
LogP32.20
Rot. Bonds20

About 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine

2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine (PubChem CID 158892839) has the molecular formula C118H148Cl2F5N9O10S5 and a molecular weight of 2178.77 g/mol. Its IUPAC name is 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine.

Molecular Properties

Compound Name2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine
PubChem CID158892839
Molecular FormulaC118H148Cl2F5N9O10S5
Molecular Weight2178.77 g/mol
Exact Mass2175.92
IUPAC Name2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine
SMILESCC(C)c1ccc(-n2cncn2)cc1F.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1Cl.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1F.CC(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.Cc1cc(-n2cncn2)ccc1C(C)C.Cc1ccc(C(C)C)c(C)c1.Cc1ncccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)c(C)c1.[C-]#[N+]c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C12H15ClO2S.C12H15FO2S.C12H15N3.C11H12FN3.C11H13N.C11H16.C10H13ClO2S.C10H10FN.2C10H13FO2S.C9H13N/c2*1-8(2)11-6-5-10(7-12(11)13)16(14,15)9-3-4-9;1-9(2)12-5-4-11(6-10(12)3)15-8-13-7-14-15;1-8(2)10-4-3-9(5-11(10)12)15-7-13-6-14-15;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-6-5-9(3)7-10(11)4;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)8-4-5-10(9(11)6-8)14(3,12)13;1-7(2)9-5-4-6-10-8(9)3/h2*5-9H,3-4H2,1-2H3;4-9H,1-3H3;3-8H,1-2H3;5-8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-2H3;2*4-7H,1-3H3;4-7H,1-3H3
InChIKeyJELKJERVEAWFIC-UHFFFAOYSA-N
XLogP32.20
TPSA253.73 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002178.77
LogP ≤ 532.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

2-Chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine
CID 158522514
2-Chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine
CID 159757888
2-Chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine
CID 160087492
2-Chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine
CID 161343601

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine?
The IUPAC name of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine (CID 158892839) is 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine.
What is the SMILES notation for 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine?
The canonical SMILES for 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine is CC(C)c1ccc(-n2cncn2)cc1F.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1Cl.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1F.CC(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.Cc1cc(-n2cncn2)ccc1C(C)C.Cc1ccc(C(C)C)c(C)c1.Cc1ncccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)c(C)c1.[C-]#[N+]c1ccc(C(C)C)c(F)c1.
What is the InChIKey of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine?
The InChIKey is JELKJERVEAWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S.C12H15FO2S.C12H15N3.C11H12FN3.C11H13N.C11H16.C10H13ClO2S.C10H10FN.2C10H13FO2S.C9H13N/c2*1-8(2)11-6-5-10(7-12(11)13)16(14,15)9-3-4-9;1-9(2)12-5-4-11(6-10(12)3)15-8-13-7-14-15;1-8(2)10-4-3-9(5-11(10)12)15-7-13-6-14-15;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-6-5-9(3)7-10(11)4;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)8-4-5-10(9(11)6-8)14(3,12)13;1-7(2)9-5-4-6-10-8(9)3/h2*5-9H,3-4H2,1-2H3;4-9H,1-3H3;3-8H,1-2H3;5-8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-2H3;2*4-7H,1-3H3;4-7H,1-3H3.
What are the key properties of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine?
2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine has a molecular weight of 2178.77 g/mol, XLogP of 32.20, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;4-isocyano-2-methyl-1-propan-2-ylbenzene;1-(3-methyl-4-propan-2-ylphenyl)-1,2,4-triazole;2-methyl-3-propan-2-ylpyridine is sourced from PubChem (CID 158892839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).