4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide

C21H17N7O2S — CID 46891424

IUPAC4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[nH]n3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C21H17N7O2S/c22-13-16-6-10-20(11-7-16)31(29,30)28(15-19-3-1-2-12-23-19)14-17-4-8-18(9-5-17)21-24-26-27-25-21/h1-12H,14-15H2,(H,24,25,26,27)
InChIKeyMDPYEUFAVOXCJE-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.52
Rot. Bonds7

About 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide

4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 46891424) has the molecular formula C21H17N7O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
PubChem CID46891424
Molecular FormulaC21H17N7O2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC Name4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[nH]n3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C21H17N7O2S/c22-13-16-6-10-20(11-7-16)31(29,30)28(15-19-3-1-2-12-23-19)14-17-4-8-18(9-5-17)21-24-26-27-25-21/h1-12H,14-15H2,(H,24,25,26,27)
InChIKeyMDPYEUFAVOXCJE-UHFFFAOYSA-N
XLogP2.52
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide (CID 46891424) is 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[nH]n3)cc2)Cc2ccccn2)cc1.
What is the InChIKey of 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is MDPYEUFAVOXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2S/c22-13-16-6-10-20(11-7-16)31(29,30)28(15-19-3-1-2-12-23-19)14-17-4-8-18(9-5-17)21-24-26-27-25-21/h1-12H,14-15H2,(H,24,25,26,27).
What are the key properties of 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide?
4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 431.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 46891424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).