N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide

C20H22N6O3S — CID 3214822

IUPACN-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C20H22N6O3S/c1-15-5-2-3-7-19(15)22-20(27)16-6-4-12-25(13-16)30(28,29)18-10-8-17(9-11-18)26-14-21-23-24-26/h2-3,5,7-11,14,16H,4,6,12-13H2,1H3,(H,22,27)
InChIKeyJHXNCLCAXVGJMN-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.01
Rot. Bonds5

About N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide

N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 3214822) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID3214822
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C20H22N6O3S/c1-15-5-2-3-7-19(15)22-20(27)16-6-4-12-25(13-16)30(28,29)18-10-8-17(9-11-18)26-14-21-23-24-26/h2-3,5,7-11,14,16H,4,6,12-13H2,1H3,(H,22,27)
InChIKeyJHXNCLCAXVGJMN-UHFFFAOYSA-N
XLogP2.01
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 3214822) is N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is JHXNCLCAXVGJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-15-5-2-3-7-19(15)22-20(27)16-6-4-12-25(13-16)30(28,29)18-10-8-17(9-11-18)26-14-21-23-24-26/h2-3,5,7-11,14,16H,4,6,12-13H2,1H3,(H,22,27).
What are the key properties of N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3214822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).