3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide

C11H11ClN4O4S — CID 64529928

IUPAC3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O4S/c1-7-9(12)4-8(5-10(7)16(17)18)21(19,20)15-6-11-13-2-3-14-11/h2-5,15H,6H2,1H3,(H,13,14)
InChIKeyYHUWRGBQXSZLFY-UHFFFAOYSA-N
MW330.75 g/mol
LogP1.76
Rot. Bonds5

About 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 64529928) has the molecular formula C11H11ClN4O4S and a molecular weight of 330.75 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
PubChem CID64529928
Molecular FormulaC11H11ClN4O4S
Molecular Weight330.75 g/mol
Exact Mass330.02
IUPAC Name3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O4S/c1-7-9(12)4-8(5-10(7)16(17)18)21(19,20)15-6-11-13-2-3-14-11/h2-5,15H,6H2,1H3,(H,13,14)
InChIKeyYHUWRGBQXSZLFY-UHFFFAOYSA-N
XLogP1.76
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide
CID 64518020
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82847849
5,6-dichloro-N-(1H-imidazol-2-ylmethyl)pyridine-3-sulfonamide
CID 64606709
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889
2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
CID 107090121
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide (CID 64529928) is 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is YHUWRGBQXSZLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O4S/c1-7-9(12)4-8(5-10(7)16(17)18)21(19,20)15-6-11-13-2-3-14-11/h2-5,15H,6H2,1H3,(H,13,14).
What are the key properties of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 330.75 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 64529928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).