4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

C16H18FN3O4S — CID 133350404

IUPAC4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)c2ccc(C)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18FN3O4S/c1-10-4-5-12(8-14(10)17)11(2)19-15-7-6-13(25(23,24)18-3)9-16(15)20(21)22/h4-9,11,18-19H,1-3H3
InChIKeyFFGCLPVMEKJMRX-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.12
Rot. Bonds6

About 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133350404) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133350404
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)c2ccc(C)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18FN3O4S/c1-10-4-5-12(8-14(10)17)11(2)19-15-7-6-13(25(23,24)18-3)9-16(15)20(21)22/h4-9,11,18-19H,1-3H3
InChIKeyFFGCLPVMEKJMRX-UHFFFAOYSA-N
XLogP3.12
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.12
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

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 55393809
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 133350404) is 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC(C)c2ccc(C)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is FFGCLPVMEKJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-10-4-5-12(8-14(10)17)11(2)19-15-7-6-13(25(23,24)18-3)9-16(15)20(21)22/h4-9,11,18-19H,1-3H3.
What are the key properties of 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 367.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133350404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).