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

C23H19ClN2O4S — CID 15406874

IUPAC(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/t22-/m1/s1
InChIKeyTZMCLEOCJWIHKF-JOCHJYFZSA-N
MW454.94 g/mol
LogP4.46
Rot. Bonds7

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

(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 15406874) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID15406874
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/t22-/m1/s1
InChIKeyTZMCLEOCJWIHKF-JOCHJYFZSA-N
XLogP4.46
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 15406874) is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is TZMCLEOCJWIHKF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 454.94 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 15406874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).