1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole

C12H12ClN3O4S — CID 3918216

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole
SMILESCC(C)c1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClN3O4S/c1-8(2)12-14-5-6-15(12)21(19,20)11-7-9(16(17)18)3-4-10(11)13/h3-8H,1-2H3
InChIKeyQGXPUKRSXGXOOP-UHFFFAOYSA-N
MW329.77 g/mol
LogP2.81
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole

1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole (PubChem CID 3918216) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole
PubChem CID3918216
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole
SMILESCC(C)c1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClN3O4S/c1-8(2)12-14-5-6-15(12)21(19,20)11-7-9(16(17)18)3-4-10(11)13/h3-8H,1-2H3
InChIKeyQGXPUKRSXGXOOP-UHFFFAOYSA-N
XLogP2.81
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 52.81
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

2-Ethyl-1-(2-nitro-benzenesulfonyl)-1H-imidazole
CID 699058
2-Ethyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839472
1-[(2-chloro-5-nitrophenyl)sulfonyl]-2-ethyl-4-methyl-1H-imidazole
CID 839482
1-(2-Chloro-5-nitrophenyl)sulfonylimidazole
CID 786044
1-(2-Chloro-5-nitro-benzenesulfonyl)-2-methyl-1H-imidazole
CID 775762
1-[(2-Ethyl-4-methylimidazolyl)sulfonyl]-4-nitrobenzene
CID 775475
2-Isopropyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839475
1-Chloro-4-[(2-methylimidazolyl)sulfonyl]-2-nitrobenzene
CID 3648496
4-methyl-1-((3-nitrophenyl)sulfonyl)-1H-imidazole
CID 20105684
1-Butyl-3-methylimidazolium m-nitrobenzenesulfonate
CID 129709125
4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 37309151
5-amino-2-chloro-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61138248

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole (CID 3918216) is 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole is CC(C)c1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole?
The InChIKey is QGXPUKRSXGXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-8(2)12-14-5-6-15(12)21(19,20)11-7-9(16(17)18)3-4-10(11)13/h3-8H,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole?
1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole has a molecular weight of 329.77 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-2-propan-2-ylimidazole is sourced from PubChem (CID 3918216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).