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

C20H21FN6O3S — CID 51552756

IUPAC(3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C20H21FN6O3S/c21-19-6-2-1-4-15(19)12-22-20(28)16-5-3-11-26(13-16)31(29,30)18-9-7-17(8-10-18)27-14-23-24-25-27/h1-2,4,6-10,14,16H,3,5,11-13H2,(H,22,28)/t16-/m0/s1
InChIKeyXHNWCEFTLFADJV-INIZCTEOSA-N
MW444.49 g/mol
LogP1.52
Rot. Bonds6

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

(3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 51552756) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID51552756
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name(3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C20H21FN6O3S/c21-19-6-2-1-4-15(19)12-22-20(28)16-5-3-11-26(13-16)31(29,30)18-9-7-17(8-10-18)27-14-23-24-25-27/h1-2,4,6-10,14,16H,3,5,11-13H2,(H,22,28)/t16-/m0/s1
InChIKeyXHNWCEFTLFADJV-INIZCTEOSA-N
XLogP1.52
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 24792545
(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1458107
1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 24636962
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-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-phenylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3215996
(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1446031
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 25317918
(3R)-N-(2,3-dihydro-1H-inden-4-yl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1458117
N-(2,5-dimethylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214827

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 51552756) is (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is O=C(NCc1ccccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is XHNWCEFTLFADJV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c21-19-6-2-1-4-15(19)12-22-20(28)16-5-3-11-26(13-16)31(29,30)18-9-7-17(8-10-18)27-14-23-24-25-27/h1-2,4,6-10,14,16H,3,5,11-13H2,(H,22,28)/t16-/m0/s1.
What are the key properties of (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
(3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51552756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).