N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide

C21H19FN2O4S — CID 93207315

IUPACN-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(N([C@H](C)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C21H19FN2O4S/c1-15-11-12-18(14-21(15)22)23(16(2)17-7-4-3-5-8-17)29(27,28)20-10-6-9-19(13-20)24(25)26/h3-14,16H,1-2H3/t16-/m1/s1
InChIKeyCPIYBMZUYYAJLS-MRXNPFEDSA-N
MW414.46 g/mol
LogP5.00
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide

N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide (PubChem CID 93207315) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
PubChem CID93207315
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(N([C@H](C)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C21H19FN2O4S/c1-15-11-12-18(14-21(15)22)23(16(2)17-7-4-3-5-8-17)29(27,28)20-10-6-9-19(13-20)24(25)26/h3-14,16H,1-2H3/t16-/m1/s1
InChIKeyCPIYBMZUYYAJLS-MRXNPFEDSA-N
XLogP5.00
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93179150
N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
CID 46152610
N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207328
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
N-(4-methoxyphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207326
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 93147758
N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841842
N-[1-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841837
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 46014813
N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93179193
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93179197
3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93207529

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide (CID 93207315) is N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide is Cc1ccc(N([C@H](C)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The InChIKey is CPIYBMZUYYAJLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-15-11-12-18(14-21(15)22)23(16(2)17-7-4-3-5-8-17)29(27,28)20-10-6-9-19(13-20)24(25)26/h3-14,16H,1-2H3/t16-/m1/s1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide has a molecular weight of 414.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 93207315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).