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

C21H16ClF4NO6S3 — CID 10099858

IUPACN-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)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)c2ccccc2F)cc1
InChIInChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1
InChIKeyYVXGRBGGZCGCQZ-ZDUSSCGKSA-N
MW586.01 g/mol
LogP4.64
Rot. Bonds7

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

N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10099858) has the molecular formula C21H16ClF4NO6S3 and a molecular weight of 586.01 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10099858
Molecular FormulaC21H16ClF4NO6S3
Molecular Weight586.01 g/mol
Exact Mass584.98
IUPAC NameN-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)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)c2ccccc2F)cc1
InChIInChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1
InChIKeyYVXGRBGGZCGCQZ-ZDUSSCGKSA-N
XLogP4.64
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.01
LogP ≤ 54.64
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-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 10099858) is N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)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)c2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YVXGRBGGZCGCQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 586.01 g/mol, XLogP of 4.64, 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-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10099858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).