4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

C16H18FN3O4S — CID 9311289

IUPAC4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18FN3O4S/c1-11(2)19-25(23,24)14-7-8-15(16(9-14)20(21)22)18-10-12-3-5-13(17)6-4-12/h3-9,11,18-19H,10H2,1-2H3
InChIKeyPQKUITOBAKCMAL-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.03
Rot. Bonds7

About 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 9311289) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID9311289
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18FN3O4S/c1-11(2)19-25(23,24)14-7-8-15(16(9-14)20(21)22)18-10-12-3-5-13(17)6-4-12/h3-9,11,18-19H,10H2,1-2H3
InChIKeyPQKUITOBAKCMAL-UHFFFAOYSA-N
XLogP3.03
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.03
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

4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
CID 9311645
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 9311289) is 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is PQKUITOBAKCMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-11(2)19-25(23,24)14-7-8-15(16(9-14)20(21)22)18-10-12-3-5-13(17)6-4-12/h3-9,11,18-19H,10H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 367.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 9311289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).