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

C22H21ClFNO4S — CID 93207679

IUPAC3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc([C@H](C)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H21ClFNO4S/c1-15(16-4-8-18(28-2)9-5-16)25(17-6-10-19(29-3)11-7-17)30(26,27)20-12-13-22(24)21(23)14-20/h4-15H,1-3H3/t15-/m0/s1
InChIKeyRKUPPFNVJSQWJI-HNNXBMFYSA-N
MW449.93 g/mol
LogP5.45
Rot. Bonds7

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

3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 93207679) has the molecular formula C22H21ClFNO4S and a molecular weight of 449.93 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
PubChem CID93207679
Molecular FormulaC22H21ClFNO4S
Molecular Weight449.93 g/mol
Exact Mass449.09
IUPAC Name3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc([C@H](C)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H21ClFNO4S/c1-15(16-4-8-18(28-2)9-5-16)25(17-6-10-19(29-3)11-7-17)30(26,27)20-12-13-22(24)21(23)14-20/h4-15H,1-3H3/t15-/m0/s1
InChIKeyRKUPPFNVJSQWJI-HNNXBMFYSA-N
XLogP5.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93207529
3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023151
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46022049
3-fluoro-N-(4-methoxyphenyl)-4-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 93207564
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide
CID 93207592
4-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 93207194
5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023144
3-fluoro-N-(4-methoxyphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023164
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207230
N-(4-chlorophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 93207406
2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 93207276
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-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide (CID 93207679) is 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide is COc1ccc([C@H](C)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is RKUPPFNVJSQWJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClFNO4S/c1-15(16-4-8-18(28-2)9-5-16)25(17-6-10-19(29-3)11-7-17)30(26,27)20-12-13-22(24)21(23)14-20/h4-15H,1-3H3/t15-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 449.93 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 93207679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).