2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C18H14ClF3N2O4S — CID 3418022

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26)
InChIKeyYOZOZANENKPWEP-UHFFFAOYSA-N
MW446.83 g/mol
LogP3.81
Rot. Bonds6

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3418022) has the molecular formula C18H14ClF3N2O4S and a molecular weight of 446.83 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3418022
Molecular FormulaC18H14ClF3N2O4S
Molecular Weight446.83 g/mol
Exact Mass446.03
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26)
InChIKeyYOZOZANENKPWEP-UHFFFAOYSA-N
XLogP3.81
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1h-Indol-3-Yl)-2-(4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino)-Propionic Acid
CID 444789
2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid
CID 14048817
4-Chloro-l-tryptophan
CID 14048819
(R)-3-(1 H-Indol-3-yl)-2-[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-propionic acid
CID 5288108
(R)-3-(1H-Indol-3-yl)-2-(naphthalene-2-sulfonylamino)-propionic acid
CID 1800786
(R)-2-(Biphenyl-4-sulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 2211098
2-(4-chlorobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
CID 2787483
(R)-3-(1H-Indol-3-yl)-2-(4-p-tolylethynyl-benzenesulfonylamino)-propionic acid
CID 10623748
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 15406874
N-[(4-Methylphenyl)sulfonyl]tryptophan
CID 582637
2-(4-Fluoro-benzenesulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 3157173
(Phenylsulfonyl)-l-tryptophan
CID 4574798

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 3418022) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YOZOZANENKPWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 446.83 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3418022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).