2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline

C17H10ClF5N2O2S2 — CID 175233032

IUPAC2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline
SMILESO=S(=O)(c1nccs1)c1cc(Cl)c(N[C@H](c2cc(F)ccc2F)C(F)F)cc1F
InChIInChI=1S/C17H10ClF5N2O2S2/c18-10-6-14(29(26,27)17-24-3-4-28-17)12(21)7-13(10)25-15(16(22)23)9-5-8(19)1-2-11(9)20/h1-7,15-16,25H/t15-/m1/s1
InChIKeyGJTMWTSZWKNBKK-OAHLLOKOSA-N
MW468.86 g/mol
LogP5.46
Rot. Bonds6

About 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline

2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline (PubChem CID 175233032) has the molecular formula C17H10ClF5N2O2S2 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline
PubChem CID175233032
Molecular FormulaC17H10ClF5N2O2S2
Molecular Weight468.86 g/mol
Exact Mass467.98
IUPAC Name2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline
SMILESO=S(=O)(c1nccs1)c1cc(Cl)c(N[C@H](c2cc(F)ccc2F)C(F)F)cc1F
InChIInChI=1S/C17H10ClF5N2O2S2/c18-10-6-14(29(26,27)17-24-3-4-28-17)12(21)7-13(10)25-15(16(22)23)9-5-8(19)1-2-11(9)20/h1-7,15-16,25H/t15-/m1/s1
InChIKeyGJTMWTSZWKNBKK-OAHLLOKOSA-N
XLogP5.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine
CID 175093120
4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602271
5-chloro-2-fluoro-4-[1-(2-fluorophenyl)propylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585308
5-chloro-2-fluoro-4-[[3-(3-fluorophenyl)-2-(methylamino)propyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454779
5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585370
5-chloro-2-fluoro-4-[[(1R)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585183
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
CID 134602461
N-[2-chloro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621233
5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454906
2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 159288983

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline?
The IUPAC name of 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline (CID 175233032) is 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline?
The canonical SMILES for 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline is O=S(=O)(c1nccs1)c1cc(Cl)c(N[C@H](c2cc(F)ccc2F)C(F)F)cc1F.
What is the InChIKey of 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline?
The InChIKey is GJTMWTSZWKNBKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H10ClF5N2O2S2/c18-10-6-14(29(26,27)17-24-3-4-28-17)12(21)7-13(10)25-15(16(22)23)9-5-8(19)1-2-11(9)20/h1-7,15-16,25H/t15-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline?
2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline has a molecular weight of 468.86 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline is sourced from PubChem (CID 175233032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).