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

C20H16ClF3N2O6S3 — CID 10076710

IUPACN-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)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)c2ccccn2)cc1
InChIInChI=1S/C20H16ClF3N2O6S3/c1-13(26-35(31,32)20(22,23)24)14-5-8-16(9-6-14)33(27,28)17-10-7-15(21)12-18(17)34(29,30)19-4-2-3-11-25-19/h2-13,26H,1H3/t13-/m0/s1
InChIKeyDAUPFGNJNALKJX-ZDUSSCGKSA-N
MW569.00 g/mol
LogP3.90
Rot. Bonds7

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

N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10076710) has the molecular formula C20H16ClF3N2O6S3 and a molecular weight of 569.00 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10076710
Molecular FormulaC20H16ClF3N2O6S3
Molecular Weight569.00 g/mol
Exact Mass567.98
IUPAC NameN-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)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)c2ccccn2)cc1
InChIInChI=1S/C20H16ClF3N2O6S3/c1-13(26-35(31,32)20(22,23)24)14-5-8-16(9-6-14)33(27,28)17-10-7-15(21)12-18(17)34(29,30)19-4-2-3-11-25-19/h2-13,26H,1H3/t13-/m0/s1
InChIKeyDAUPFGNJNALKJX-ZDUSSCGKSA-N
XLogP3.90
TPSA127.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.00
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 10076710) is N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)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)c2ccccn2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is DAUPFGNJNALKJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16ClF3N2O6S3/c1-13(26-35(31,32)20(22,23)24)14-5-8-16(9-6-14)33(27,28)17-10-7-15(21)12-18(17)34(29,30)19-4-2-3-11-25-19/h2-13,26H,1H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1S)-1-[4-(4-chloro-2-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 569.00 g/mol, XLogP of 3.90, 7 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-pyridin-2-ylsulfonylphenyl)sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10076710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).