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

C22H26N6O3S — CID 1446031

IUPAC(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1cccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1
InChIInChI=1S/C22H26N6O3S/c1-17-4-2-5-18(14-17)11-12-23-22(29)19-6-3-13-27(15-19)32(30,31)21-9-7-20(8-10-21)28-16-24-25-26-28/h2,4-5,7-10,14,16,19H,3,6,11-13,15H2,1H3,(H,23,29)/t19-/m0/s1
InChIKeyASSPATDEYNRJLW-IBGZPJMESA-N
MW454.56 g/mol
LogP1.73
Rot. Bonds7

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

(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 1446031) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID1446031
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1cccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1
InChIInChI=1S/C22H26N6O3S/c1-17-4-2-5-18(14-17)11-12-23-22(29)19-6-3-13-27(15-19)32(30,31)21-9-7-20(8-10-21)28-16-24-25-26-28/h2,4-5,7-10,14,16,19H,3,6,11-13,15H2,1H3,(H,23,29)/t19-/m0/s1
InChIKeyASSPATDEYNRJLW-IBGZPJMESA-N
XLogP1.73
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214813
N-(2-methoxyethyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214836
N-(2,5-dimethylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214827
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 3195562
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
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
(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1458107
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 1446031) is (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is Cc1cccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1.
What is the InChIKey of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is ASSPATDEYNRJLW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-17-4-2-5-18(14-17)11-12-23-22(29)19-6-3-13-27(15-19)32(30,31)21-9-7-20(8-10-21)28-16-24-25-26-28/h2,4-5,7-10,14,16,19H,3,6,11-13,15H2,1H3,(H,23,29)/t19-/m0/s1.
What are the key properties of (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 1446031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).