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

C20H22N6O3S — CID 3214815

IUPACN-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C20H22N6O3S/c27-20(21-13-16-5-2-1-3-6-16)17-7-4-12-25(14-17)30(28,29)19-10-8-18(9-11-19)26-15-22-23-24-26/h1-3,5-6,8-11,15,17H,4,7,12-14H2,(H,21,27)
InChIKeyKYCTVSXBJLJHOO-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.38
Rot. Bonds6

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

N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 3214815) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID3214815
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C20H22N6O3S/c27-20(21-13-16-5-2-1-3-6-16)17-7-4-12-25(14-17)30(28,29)19-10-8-18(9-11-19)26-15-22-23-24-26/h1-3,5-6,8-11,15,17H,4,7,12-14H2,(H,21,27)
InChIKeyKYCTVSXBJLJHOO-UHFFFAOYSA-N
XLogP1.38
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 3214815) is N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is KYCTVSXBJLJHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c27-20(21-13-16-5-2-1-3-6-16)17-7-4-12-25(14-17)30(28,29)19-10-8-18(9-11-19)26-15-22-23-24-26/h1-3,5-6,8-11,15,17H,4,7,12-14H2,(H,21,27).
What are the key properties of N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3214815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).