3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide

C18H17ClN4O5S — CID 60587241

IUPAC3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O5S/c1-10-13(19)8-12(9-16(10)23(24)25)29(26,27)22-11-4-5-14-15(7-11)21-18(20-14)17-3-2-6-28-17/h4-5,7-9,17,22H,2-3,6H2,1H3,(H,20,21)
InChIKeyKZUBBAMCZLIGHM-UHFFFAOYSA-N
MW436.88 g/mol
LogP4.09
Rot. Bonds5

About 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide

3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 60587241) has the molecular formula C18H17ClN4O5S and a molecular weight of 436.88 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID60587241
Molecular FormulaC18H17ClN4O5S
Molecular Weight436.88 g/mol
Exact Mass436.06
IUPAC Name3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O5S/c1-10-13(19)8-12(9-16(10)23(24)25)29(26,27)22-11-4-5-14-15(7-11)21-18(20-14)17-3-2-6-28-17/h4-5,7-9,17,22H,2-3,6H2,1H3,(H,20,21)
InChIKeyKZUBBAMCZLIGHM-UHFFFAOYSA-N
XLogP4.09
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
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'}

Analyze 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 60587333
2,4-dimethyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1,3-thiazole-5-sulfonamide
CID 126782960
2-fluoro-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 126787950
2,4-difluoro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 47826091
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1-benzofuran-2-carboxamide
CID 47825946
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide
CID 119860394
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide (CID 60587241) is 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is KZUBBAMCZLIGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5S/c1-10-13(19)8-12(9-16(10)23(24)25)29(26,27)22-11-4-5-14-15(7-11)21-18(20-14)17-3-2-6-28-17/h4-5,7-9,17,22H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 436.88 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 60587241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).