3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide

C21H19ClFNO2S — CID 93207529

IUPAC3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(N([C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClFNO2S/c1-15-8-10-18(11-9-15)24(16(2)17-6-4-3-5-7-17)27(25,26)19-12-13-21(23)20(22)14-19/h3-14,16H,1-2H3/t16-/m0/s1
InChIKeyLCGRCXOIMHGTBJ-INIZCTEOSA-N
MW403.91 g/mol
LogP5.74
Rot. Bonds5

About 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide

3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide (PubChem CID 93207529) has the molecular formula C21H19ClFNO2S and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
PubChem CID93207529
Molecular FormulaC21H19ClFNO2S
Molecular Weight403.91 g/mol
Exact Mass403.08
IUPAC Name3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(N([C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClFNO2S/c1-15-8-10-18(11-9-15)24(16(2)17-6-4-3-5-7-17)27(25,26)19-12-13-21(23)20(22)14-19/h3-14,16H,1-2H3/t16-/m0/s1
InChIKeyLCGRCXOIMHGTBJ-INIZCTEOSA-N
XLogP5.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023151
3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207679
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 93147758
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide
CID 93207592
N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207234
N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93179150
3-fluoro-N-(4-methoxyphenyl)-4-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 93207564
4-fluoro-N-[(1R)-1-(3-methylphenyl)ethyl]-N-phenylbenzenesulfonamide
CID 93207092
N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
CID 46152610
5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023144
3-fluoro-4-methyl-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023173
3-chloro-N-(4-fluorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207690

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide (CID 93207529) is 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide is Cc1ccc(N([C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The InChIKey is LCGRCXOIMHGTBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClFNO2S/c1-15-8-10-18(11-9-15)24(16(2)17-6-4-3-5-7-17)27(25,26)19-12-13-21(23)20(22)14-19/h3-14,16H,1-2H3/t16-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide has a molecular weight of 403.91 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 93207529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).