N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

C23H17F6NO5S2 — CID 142161001

IUPACN-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)F)cc2S(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H17F6NO5S2/c1-13(30-21(31)23(27,28)29)14-6-9-16(10-7-14)37(33,34)20-11-8-15(35-22(25)26)12-19(20)36(32)18-5-3-2-4-17(18)24/h2-13,22H,1H3,(H,30,31)/t13-,36?/m0/s1
InChIKeyGLCLSELGHZAJRJ-JWFSFFBCSA-N
MW565.51 g/mol
LogP5.17
Rot. Bonds8

About N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 142161001) has the molecular formula C23H17F6NO5S2 and a molecular weight of 565.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID142161001
Molecular FormulaC23H17F6NO5S2
Molecular Weight565.51 g/mol
Exact Mass565.05
IUPAC NameN-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)F)cc2S(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H17F6NO5S2/c1-13(30-21(31)23(27,28)29)14-6-9-16(10-7-14)37(33,34)20-11-8-15(35-22(25)26)12-19(20)36(32)18-5-3-2-4-17(18)24/h2-13,22H,1H3,(H,30,31)/t13-,36?/m0/s1
InChIKeyGLCLSELGHZAJRJ-JWFSFFBCSA-N
XLogP5.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035243
N-[1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035256
N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651376
2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide
CID 162579467
N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651389
2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 10345941
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenylpropanamide
CID 120588639
2,2,2-trifluoro-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 62729345
3-(difluoromethoxy)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 2537276
N-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58862147
2,2,2-trifluoro-N-[(1S)-1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
CID 58862140
2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
CID 10006891

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (CID 142161001) is N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)F)cc2S(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is GLCLSELGHZAJRJ-JWFSFFBCSA-N. The full InChI is InChI=1S/C23H17F6NO5S2/c1-13(30-21(31)23(27,28)29)14-6-9-16(10-7-14)37(33,34)20-11-8-15(35-22(25)26)12-19(20)36(32)18-5-3-2-4-17(18)24/h2-13,22H,1H3,(H,30,31)/t13-,36?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 565.51 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142161001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).