N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide

C18H17FN4O4S — CID 55457463

IUPACN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cccc(F)c2)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN4O4S/c1-12-6-7-15(11-16(12)23(24)25)28(26,27)21-17(18-20-8-9-22(18)2)13-4-3-5-14(19)10-13/h3-11,17,21H,1-2H3
InChIKeyOOCUUYMEDOGXGL-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.84
Rot. Bonds6

About N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 55457463) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID55457463
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cccc(F)c2)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN4O4S/c1-12-6-7-15(11-16(12)23(24)25)28(26,27)21-17(18-20-8-9-22(18)2)13-4-3-5-14(19)10-13/h3-11,17,21H,1-2H3
InChIKeyOOCUUYMEDOGXGL-UHFFFAOYSA-N
XLogP2.84
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 46653973
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 40939702
3-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 17417989
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24541159
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
CID 55456691
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 40797862
3,4-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 17397983
2,6-dichloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541169
N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide
CID 40797952
1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 27690770
5-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-sulfonamide
CID 24541170
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 55457463) is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2cccc(F)c2)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is OOCUUYMEDOGXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-12-6-7-15(11-16(12)23(24)25)28(26,27)21-17(18-20-8-9-22(18)2)13-4-3-5-14(19)10-13/h3-11,17,21H,1-2H3.
What are the key properties of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 404.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55457463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).