4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide

C16H13N3O2S — CID 51101183

IUPAC4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H13N3O2S/c17-10-12-5-7-15(8-6-12)22(20,21)18-11-14-9-13-3-1-2-4-16(13)19-14/h1-9,18-19H,11H2
InChIKeyPYBNVGDQYYPFSL-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.52
Rot. Bonds4

About 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide

4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide (PubChem CID 51101183) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide
PubChem CID51101183
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H13N3O2S/c17-10-12-5-7-15(8-6-12)22(20,21)18-11-14-9-13-3-1-2-4-16(13)19-14/h1-9,18-19H,11H2
InChIKeyPYBNVGDQYYPFSL-UHFFFAOYSA-N
XLogP2.52
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide (CID 51101183) is 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide?
The InChIKey is PYBNVGDQYYPFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-10-12-5-7-15(8-6-12)22(20,21)18-11-14-9-13-3-1-2-4-16(13)19-14/h1-9,18-19H,11H2.
What are the key properties of 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide?
4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide has a molecular weight of 311.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(1H-indol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 51101183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).