2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid

C17H16N2O4S — CID 4574798

IUPAC2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,16,18-19H,10H2,(H,20,21)
InChIKeyVAHNPPHUNSPFKI-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.14
Rot. Bonds6

About 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid

2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 4574798) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
PubChem CID4574798
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,16,18-19H,10H2,(H,20,21)
InChIKeyVAHNPPHUNSPFKI-UHFFFAOYSA-N
XLogP2.14
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid (CID 4574798) is 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is VAHNPPHUNSPFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,16,18-19H,10H2,(H,20,21).
What are the key properties of 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid?
2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4574798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).