1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

C21H24N6O3S — CID 654530

IUPAC1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1-n1cnnn1
InChIInChI=1S/C21H24N6O3S/c1-16-13-19(7-8-20(16)27-15-22-24-25-27)23-21(28)18-9-11-26(12-10-18)31(29,30)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3,(H,23,28)
InChIKeyGWTPSWIFHBAOQY-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.15
Rot. Bonds6

About 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 654530) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
PubChem CID654530
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1-n1cnnn1
InChIInChI=1S/C21H24N6O3S/c1-16-13-19(7-8-20(16)27-15-22-24-25-27)23-21(28)18-9-11-26(12-10-18)31(29,30)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3,(H,23,28)
InChIKeyGWTPSWIFHBAOQY-UHFFFAOYSA-N
XLogP2.15
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (CID 654530) is 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is Cc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1-n1cnnn1.
What is the InChIKey of 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is GWTPSWIFHBAOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-16-13-19(7-8-20(16)27-15-22-24-25-27)23-21(28)18-9-11-26(12-10-18)31(29,30)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3,(H,23,28).
What are the key properties of 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 654530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).