1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine

C13H18N2O6S2 — CID 90585251

IUPAC1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18N2O6S2/c1-10-3-4-11(15(16)17)9-13(10)23(20,21)14-7-5-12(6-8-14)22(2,18)19/h3-4,9,12H,5-8H2,1-2H3
InChIKeyHIDXBLALPVSNAQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.10
Rot. Bonds4

About 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine

1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine (PubChem CID 90585251) has the molecular formula C13H18N2O6S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
PubChem CID90585251
Molecular FormulaC13H18N2O6S2
Molecular Weight362.43 g/mol
Exact Mass362.06
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18N2O6S2/c1-10-3-4-11(15(16)17)9-13(10)23(20,21)14-7-5-12(6-8-14)22(2,18)19/h3-4,9,12H,5-8H2,1-2H3
InChIKeyHIDXBLALPVSNAQ-UHFFFAOYSA-N
XLogP1.10
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631470
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
4-methylsulfonyl-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 90585225

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine (CID 90585251) is 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine?
The InChIKey is HIDXBLALPVSNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S2/c1-10-3-4-11(15(16)17)9-13(10)23(20,21)14-7-5-12(6-8-14)22(2,18)19/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine?
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine has a molecular weight of 362.43 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine is sourced from PubChem (CID 90585251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).