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

C22H21ClFNO3S — CID 93207592

IUPAC3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide
SMILESCOc1cccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H21ClFNO3S/c1-15-6-4-7-17(12-15)16(2)25(18-8-5-9-19(13-18)28-3)29(26,27)20-10-11-22(24)21(23)14-20/h4-14,16H,1-3H3/t16-/m0/s1
InChIKeyWGLQFJIJGQVQSG-INIZCTEOSA-N
MW433.93 g/mol
LogP5.75
Rot. Bonds6

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

3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide (PubChem CID 93207592) has the molecular formula C22H21ClFNO3S and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide
PubChem CID93207592
Molecular FormulaC22H21ClFNO3S
Molecular Weight433.93 g/mol
Exact Mass433.09
IUPAC Name3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide
SMILESCOc1cccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H21ClFNO3S/c1-15-6-4-7-17(12-15)16(2)25(18-8-5-9-19(13-18)28-3)29(26,27)20-10-11-22(24)21(23)14-20/h4-14,16H,1-3H3/t16-/m0/s1
InChIKeyWGLQFJIJGQVQSG-INIZCTEOSA-N
XLogP5.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.93
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 46022138
4-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 93207219
N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207234
3-chloro-N-(4-fluorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207690
3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207679
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207230
3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023151
3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93207529
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
3-methoxy-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023170
N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93179193
4-methoxy-N-(3-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 93179170

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide (CID 93207592) is 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide is COc1cccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide?
The InChIKey is WGLQFJIJGQVQSG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21ClFNO3S/c1-15-6-4-7-17(12-15)16(2)25(18-8-5-9-19(13-18)28-3)29(26,27)20-10-11-22(24)21(23)14-20/h4-14,16H,1-3H3/t16-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide has a molecular weight of 433.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 93207592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).