N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide

C14H11FN4O4S — CID 75510620

IUPACN-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(F)cc(S(=O)(=O)Nc2cccc3[nH]cnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN4O4S/c1-8-10(15)5-9(6-13(8)19(20)21)24(22,23)18-12-4-2-3-11-14(12)17-7-16-11/h2-7,18H,1H3,(H,16,17)
InChIKeyOPCLIDGLJVNVIP-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.72
Rot. Bonds4

About N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide

N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 75510620) has the molecular formula C14H11FN4O4S and a molecular weight of 350.33 g/mol. Its IUPAC name is N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
PubChem CID75510620
Molecular FormulaC14H11FN4O4S
Molecular Weight350.33 g/mol
Exact Mass350.05
IUPAC NameN-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(F)cc(S(=O)(=O)Nc2cccc3[nH]cnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN4O4S/c1-8-10(15)5-9(6-13(8)19(20)21)24(22,23)18-12-4-2-3-11-14(12)17-7-16-11/h2-7,18H,1H3,(H,16,17)
InChIKeyOPCLIDGLJVNVIP-UHFFFAOYSA-N
XLogP2.72
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.72
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

3-fluoro-N-(2-methyl-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 82847321
N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
CID 86799386
N-(1H-benzimidazol-4-yl)-1-ethylpyrazole-4-sulfonamide
CID 71998050
3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
N-(1H-benzimidazol-4-yl)-5-bromofuran-2-sulfonamide
CID 75458418
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-(2-methyl-3-nitrophenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629391
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 104620831
N-(3-chloro-2-methylphenyl)-3H-benzimidazole-5-sulfonamide
CID 110760025
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
CID 86798180
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide (CID 75510620) is N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide is Cc1c(F)cc(S(=O)(=O)Nc2cccc3[nH]cnc23)cc1[N+](=O)[O-].
What is the InChIKey of N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is OPCLIDGLJVNVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O4S/c1-8-10(15)5-9(6-13(8)19(20)21)24(22,23)18-12-4-2-3-11-14(12)17-7-16-11/h2-7,18H,1H3,(H,16,17).
What are the key properties of N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 350.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 75510620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).