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

C17H15FN4O4S — CID 46653973

IUPACN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCn1ccnc1C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C17H15FN4O4S/c1-21-10-9-19-17(21)16(12-3-2-4-13(18)11-12)20-27(25,26)15-7-5-14(6-8-15)22(23)24/h2-11,16,20H,1H3
InChIKeyITERJYQKUWFPTP-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.54
Rot. Bonds6

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

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 46653973) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID46653973
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCn1ccnc1C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C17H15FN4O4S/c1-21-10-9-19-17(21)16(12-3-2-4-13(18)11-12)20-27(25,26)15-7-5-14(6-8-15)22(23)24/h2-11,16,20H,1H3
InChIKeyITERJYQKUWFPTP-UHFFFAOYSA-N
XLogP2.54
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.54
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-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 40939702
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 55457463
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
2,6-dichloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541169
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 40939581
5-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-sulfonamide
CID 24541170
1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 27690770
N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide
CID 40797952
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 40939712
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]morpholine-4-sulfonamide
CID 42937633

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide (CID 46653973) is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide is Cn1ccnc1C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is ITERJYQKUWFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-21-10-9-19-17(21)16(12-3-2-4-13(18)11-12)20-27(25,26)15-7-5-14(6-8-15)22(23)24/h2-11,16,20H,1H3.
What are the key properties of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 390.40 g/mol, XLogP of 2.54, 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-nitrobenzenesulfonamide is sourced from PubChem (CID 46653973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).