2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide

C16H14FN5O4S — CID 47983093

IUPAC2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C16H14FN5O4S/c17-13-7-11(1-4-15(13)21-6-5-19-10-21)9-20-14-3-2-12(22(23)24)8-16(14)27(18,25)26/h1-8,10,20H,9H2,(H2,18,25,26)
InChIKeyJUNOIRZTLMJWPR-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.18
Rot. Bonds6

About 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide

2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide (PubChem CID 47983093) has the molecular formula C16H14FN5O4S and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
PubChem CID47983093
Molecular FormulaC16H14FN5O4S
Molecular Weight391.38 g/mol
Exact Mass391.08
IUPAC Name2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C16H14FN5O4S/c17-13-7-11(1-4-15(13)21-6-5-19-10-21)9-20-14-3-2-12(22(23)24)8-16(14)27(18,25)26/h1-8,10,20H,9H2,(H2,18,25,26)
InChIKeyJUNOIRZTLMJWPR-UHFFFAOYSA-N
XLogP2.18
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
CID 47983181
3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
CID 133468719
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methylbenzenesulfonamide
CID 47958616
3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
CID 133454757
1-(2-bromo-4-nitrophenyl)imidazole
CID 1475101
methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
CID 55828205
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-phenylaniline
CID 166247503
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CID 47799498
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
O-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]hydroxylamine
CID 117295563
N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 92676674

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide (CID 47983093) is 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide?
The InChIKey is JUNOIRZTLMJWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O4S/c17-13-7-11(1-4-15(13)21-6-5-19-10-21)9-20-14-3-2-12(22(23)24)8-16(14)27(18,25)26/h1-8,10,20H,9H2,(H2,18,25,26).
What are the key properties of 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide?
2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide has a molecular weight of 391.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 47983093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).