3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C31H26ClF5N2O3S — CID 87986552

IUPAC3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@H](c1ccccc1CCC(=O)NCc1ccc(C(F)(F)F)cc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF5N2O3S/c1-20(39(29-18-25(33)13-16-28(29)34)43(41,42)26-14-11-24(32)12-15-26)27-5-3-2-4-22(27)8-17-30(40)38-19-21-6-9-23(10-7-21)31(35,36)37/h2-7,9-16,18,20H,8,17,19H2,1H3,(H,38,40)/t20-/m1/s1
InChIKeyIJSGDXYOBHYOTJ-HXUWFJFHSA-N
MW637.07 g/mol
LogP7.84
Rot. Bonds10

About 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 87986552) has the molecular formula C31H26ClF5N2O3S and a molecular weight of 637.07 g/mol. Its IUPAC name is 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID87986552
Molecular FormulaC31H26ClF5N2O3S
Molecular Weight637.07 g/mol
Exact Mass636.13
IUPAC Name3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@H](c1ccccc1CCC(=O)NCc1ccc(C(F)(F)F)cc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF5N2O3S/c1-20(39(29-18-25(33)13-16-28(29)34)43(41,42)26-14-11-24(32)12-15-26)27-5-3-2-4-22(27)8-17-30(40)38-19-21-6-9-23(10-7-21)31(35,36)37/h2-7,9-16,18,20H,8,17,19H2,1H3,(H,38,40)/t20-/m1/s1
InChIKeyIJSGDXYOBHYOTJ-HXUWFJFHSA-N
XLogP7.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 87986109
2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate
CID 159031505
[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 159598782
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
CID 22275089
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 22275659
N-[(4-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 27660395
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-N-methylacetamide
CID 22275232
[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
CID 23401791

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 87986552) is 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is C[C@H](c1ccccc1CCC(=O)NCc1ccc(C(F)(F)F)cc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is IJSGDXYOBHYOTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H26ClF5N2O3S/c1-20(39(29-18-25(33)13-16-28(29)34)43(41,42)26-14-11-24(32)12-15-26)27-5-3-2-4-22(27)8-17-30(40)38-19-21-6-9-23(10-7-21)31(35,36)37/h2-7,9-16,18,20H,8,17,19H2,1H3,(H,38,40)/t20-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 637.07 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 87986552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).