N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

C21H15ClF5NO6S3 — CID 10077379

IUPACN-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C21H15ClF5NO6S3/c1-12(28-37(33,34)21(25,26)27)13-5-8-15(9-6-13)35(29,30)18-10-7-14(22)11-19(18)36(31,32)20-16(23)3-2-4-17(20)24/h2-12,28H,1H3/t12-/m0/s1
InChIKeyZWRBQWNIYZAUOH-LBPRGKRZSA-N
MW604.00 g/mol
LogP4.78
Rot. Bonds7

About N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10077379) has the molecular formula C21H15ClF5NO6S3 and a molecular weight of 604.00 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10077379
Molecular FormulaC21H15ClF5NO6S3
Molecular Weight604.00 g/mol
Exact Mass602.97
IUPAC NameN-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C21H15ClF5NO6S3/c1-12(28-37(33,34)21(25,26)27)13-5-8-15(9-6-13)35(29,30)18-10-7-14(22)11-19(18)36(31,32)20-16(23)3-2-4-17(20)24/h2-12,28H,1H3/t12-/m0/s1
InChIKeyZWRBQWNIYZAUOH-LBPRGKRZSA-N
XLogP4.78
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.00
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 10077379) is N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZWRBQWNIYZAUOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15ClF5NO6S3/c1-12(28-37(33,34)21(25,26)27)13-5-8-15(9-6-13)35(29,30)18-10-7-14(22)11-19(18)36(31,32)20-16(23)3-2-4-17(20)24/h2-12,28H,1H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 604.00 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-chloro-2-(2,6-difluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10077379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).