(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C17H14Cl2N2O4S — CID 1091369

IUPAC(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2N2O4S/c18-11-5-6-13(19)16(8-11)26(24,25)21-15(17(22)23)7-10-9-20-14-4-2-1-3-12(10)14/h1-6,8-9,15,20-21H,7H2,(H,22,23)/t15-/m0/s1
InChIKeyAWLLJTQGQKIITL-HNNXBMFYSA-N
MW413.28 g/mol
LogP3.45
Rot. Bonds6

About (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 1091369) has the molecular formula C17H14Cl2N2O4S and a molecular weight of 413.28 g/mol. Its IUPAC name is (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID1091369
Molecular FormulaC17H14Cl2N2O4S
Molecular Weight413.28 g/mol
Exact Mass412.01
IUPAC Name(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2N2O4S/c18-11-5-6-13(19)16(8-11)26(24,25)21-15(17(22)23)7-10-9-20-14-4-2-1-3-12(10)14/h1-6,8-9,15,20-21H,7H2,(H,22,23)/t15-/m0/s1
InChIKeyAWLLJTQGQKIITL-HNNXBMFYSA-N
XLogP3.45
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 1091369) is (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AWLLJTQGQKIITL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4S/c18-11-5-6-13(19)16(8-11)26(24,25)21-15(17(22)23)7-10-9-20-14-4-2-1-3-12(10)14/h1-6,8-9,15,20-21H,7H2,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 413.28 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 1091369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).