4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide

C13H12N4O2S — CID 24692112

IUPAC4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide
SMILESN#Cc1ccnc(NCc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C13H12N4O2S/c14-8-11-5-6-16-13(7-11)17-9-10-1-3-12(4-2-10)20(15,18)19/h1-7H,9H2,(H,16,17)(H2,15,18,19)
InChIKeyHAVZYVFZPFBCPM-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.21
Rot. Bonds4

About 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide

4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide (PubChem CID 24692112) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide
PubChem CID24692112
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide
SMILESN#Cc1ccnc(NCc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C13H12N4O2S/c14-8-11-5-6-16-13(7-11)17-9-10-1-3-12(4-2-10)20(15,18)19/h1-7H,9H2,(H,16,17)(H2,15,18,19)
InChIKeyHAVZYVFZPFBCPM-UHFFFAOYSA-N
XLogP1.21
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide (CID 24692112) is 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide is N#Cc1ccnc(NCc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide?
The InChIKey is HAVZYVFZPFBCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-8-11-5-6-16-13(7-11)17-9-10-1-3-12(4-2-10)20(15,18)19/h1-7H,9H2,(H,16,17)(H2,15,18,19).
What are the key properties of 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide?
4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-2-pyridinyl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 24692112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).