(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

C25H22ClF3N2O5S — CID 59174206

IUPAC(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)cc1)C(=O)O
InChIInChI=1S/C25H22ClF3N2O5S/c1-14(2)22(24(33)34)30-23(32)16-8-6-15(7-9-16)17-4-3-5-18(12-17)31-37(35,36)19-10-11-21(26)20(13-19)25(27,28)29/h3-14,22,31H,1-2H3,(H,30,32)(H,33,34)/t22-/m0/s1
InChIKeyLUKYKAOVDBRSIQ-QFIPXVFZSA-N
MW554.97 g/mol
LogP5.67
Rot. Bonds8

About (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 59174206) has the molecular formula C25H22ClF3N2O5S and a molecular weight of 554.97 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID59174206
Molecular FormulaC25H22ClF3N2O5S
Molecular Weight554.97 g/mol
Exact Mass554.09
IUPAC Name(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)cc1)C(=O)O
InChIInChI=1S/C25H22ClF3N2O5S/c1-14(2)22(24(33)34)30-23(32)16-8-6-15(7-9-16)17-4-3-5-18(12-17)31-37(35,36)19-10-11-21(26)20(13-19)25(27,28)29/h3-14,22,31H,1-2H3,(H,30,32)(H,33,34)/t22-/m0/s1
InChIKeyLUKYKAOVDBRSIQ-QFIPXVFZSA-N
XLogP5.67
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.97
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid
CID 68551521
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 27648381
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid
CID 15676596
4-chloro-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(phenylsulfamoyl)benzamide
CID 5041241
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 3464013
4-chloro-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]-2-fluorophenyl]benzamide
CID 18892646
2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 68545776
N-[(2R)-butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 25350836
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
CID 119359662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 59174206) is (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is LUKYKAOVDBRSIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClF3N2O5S/c1-14(2)22(24(33)34)30-23(32)16-8-6-15(7-9-16)17-4-3-5-18(12-17)31-37(35,36)19-10-11-21(26)20(13-19)25(27,28)29/h3-14,22,31H,1-2H3,(H,30,32)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 554.97 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59174206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).