(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide

C21H24N6O4S — CID 1458107

IUPAC(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C21H24N6O4S/c1-31-20-7-3-2-5-16(20)13-22-21(28)17-6-4-12-26(14-17)32(29,30)19-10-8-18(9-11-19)27-15-23-24-25-27/h2-3,5,7-11,15,17H,4,6,12-14H2,1H3,(H,22,28)/t17-/m0/s1
InChIKeyABKQSNMOONFEDZ-KRWDZBQOSA-N
MW456.53 g/mol
LogP1.39
Rot. Bonds7

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

(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 1458107) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID1458107
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C21H24N6O4S/c1-31-20-7-3-2-5-16(20)13-22-21(28)17-6-4-12-26(14-17)32(29,30)19-10-8-18(9-11-19)27-15-23-24-25-27/h2-3,5,7-11,15,17H,4,6,12-14H2,1H3,(H,22,28)/t17-/m0/s1
InChIKeyABKQSNMOONFEDZ-KRWDZBQOSA-N
XLogP1.39
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 24792545
(3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 51552756
N-(2-methoxyethyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214836
N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214813
N-(3,5-dimethoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3215993
(3S)-1-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 93486945
1-(1,3-benzodioxol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 3214811
N-tert-butyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214812
(3S)-N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1456951
(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1446031
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 73259233
N-(2-phenylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3215996

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 1458107) is (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is ABKQSNMOONFEDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-31-20-7-3-2-5-16(20)13-22-21(28)17-6-4-12-26(14-17)32(29,30)19-10-8-18(9-11-19)27-15-23-24-25-27/h2-3,5,7-11,15,17H,4,6,12-14H2,1H3,(H,22,28)/t17-/m0/s1.
What are the key properties of (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 1458107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).