N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide

C21H20N6O3S — CID 648846

IUPACN-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C21H20N6O3S/c1-30-20-9-5-17(6-10-20)14-26(15-18-4-2-3-13-22-18)31(28,29)21-11-7-19(8-12-21)27-16-23-24-25-27/h2-13,16H,14-15H2,1H3
InChIKeySJFCCVGPOXJLAZ-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.46
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide

N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 648846) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
PubChem CID648846
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C21H20N6O3S/c1-30-20-9-5-17(6-10-20)14-26(15-18-4-2-3-13-22-18)31(28,29)21-11-7-19(8-12-21)27-16-23-24-25-27/h2-13,16H,14-15H2,1H3
InChIKeySJFCCVGPOXJLAZ-UHFFFAOYSA-N
XLogP2.46
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide (CID 648846) is N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide is COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is SJFCCVGPOXJLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-30-20-9-5-17(6-10-20)14-26(15-18-4-2-3-13-22-18)31(28,29)21-11-7-19(8-12-21)27-16-23-24-25-27/h2-13,16H,14-15H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 436.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 648846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).