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

C18H14ClF3N2O4S — CID 2109230

IUPAC(2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](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)/t16-/m0/s1
InChIKeyYOZOZANENKPWEP-INIZCTEOSA-N
MW446.83 g/mol
LogP3.81
Rot. Bonds6

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

(2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2109230) has the molecular formula C18H14ClF3N2O4S and a molecular weight of 446.83 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID2109230
Molecular FormulaC18H14ClF3N2O4S
Molecular Weight446.83 g/mol
Exact Mass446.03
IUPAC Name(2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](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)/t16-/m0/s1
InChIKeyYOZOZANENKPWEP-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 2109230) is (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YOZOZANENKPWEP-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-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 (2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2109230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).