N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

C22H18ClF4NO7S3 — CID 10077551

IUPACN-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2cc(Cl)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C22H18ClF4NO7S3/c1-13(28-38(33,34)22(25,26)27)14-3-7-17(8-4-14)36(29,30)20-9-5-15(23)11-21(20)37(31,32)19-10-6-16(35-2)12-18(19)24/h3-13,28H,1-2H3/t13-/m0/s1
InChIKeyFMCPZEMRKJPBBP-ZDUSSCGKSA-N
MW616.03 g/mol
LogP4.65
Rot. Bonds8

About N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10077551) has the molecular formula C22H18ClF4NO7S3 and a molecular weight of 616.03 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10077551
Molecular FormulaC22H18ClF4NO7S3
Molecular Weight616.03 g/mol
Exact Mass614.99
IUPAC NameN-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2cc(Cl)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C22H18ClF4NO7S3/c1-13(28-38(33,34)22(25,26)27)14-3-7-17(8-4-14)36(29,30)20-9-5-15(23)11-21(20)37(31,32)19-10-6-16(35-2)12-18(19)24/h3-13,28H,1-2H3/t13-/m0/s1
InChIKeyFMCPZEMRKJPBBP-ZDUSSCGKSA-N
XLogP4.65
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.03
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
CID 21035180
N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine
CID 21035279
N-[1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]propanamide
CID 21035273
2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 10345941
5-chloro-N-(2,4-dimethoxyphenyl)-2-fluorobenzenesulfonamide
CID 110759387
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 74226638
[4-[2-(4-chlorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]methanamine
CID 142805303
N-[1-(3,4-difluorophenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 43001312
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11758137
(2S)-N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24545647
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 10077551) is N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is COc1ccc(S(=O)(=O)c2cc(Cl)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is FMCPZEMRKJPBBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18ClF4NO7S3/c1-13(28-38(33,34)22(25,26)27)14-3-7-17(8-4-14)36(29,30)20-9-5-15(23)11-21(20)37(31,32)19-10-6-16(35-2)12-18(19)24/h3-13,28H,1-2H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 616.03 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10077551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).