3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H21ClF6N2O5S — CID 87913244

IUPAC3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H21ClF6N2O5S/c31-22-10-11-25(39-45(43,44)23-13-20(29(32,33)34)12-21(14-23)30(35,36)37)24(15-22)28(42)38-26(16-27(40)41)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-15,26,39H,16H2,(H,38,42)(H,40,41)
InChIKeyMOQOHIHRVGJULF-UHFFFAOYSA-N
MW671.02 g/mol
LogP7.79
Rot. Bonds9

About 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 87913244) has the molecular formula C30H21ClF6N2O5S and a molecular weight of 671.02 g/mol. Its IUPAC name is 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID87913244
Molecular FormulaC30H21ClF6N2O5S
Molecular Weight671.02 g/mol
Exact Mass670.08
IUPAC Name3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H21ClF6N2O5S/c31-22-10-11-25(39-45(43,44)23-13-20(29(32,33)34)12-21(14-23)30(35,36)37)24(15-22)28(42)38-26(16-27(40)41)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-15,26,39H,16H2,(H,38,42)(H,40,41)
InChIKeyMOQOHIHRVGJULF-UHFFFAOYSA-N
XLogP7.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.02
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 87913267
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(2-phenyl-3-sulfanylphenyl)benzamide
CID 22495835
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
N-[4-chloro-2-(trifluoromethoxy)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 162366531
N-benzhydryl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 2333973
N-(2-fluorophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 51557585
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
N-[(1S)-1,2-diphenylethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 163444652
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 87913244) is 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is MOQOHIHRVGJULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF6N2O5S/c31-22-10-11-25(39-45(43,44)23-13-20(29(32,33)34)12-21(14-23)30(35,36)37)24(15-22)28(42)38-26(16-27(40)41)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-15,26,39H,16H2,(H,38,42)(H,40,41).
What are the key properties of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 671.02 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 87913244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).