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

C21H23FN6O3S — CID 3216013

IUPACN-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3S/c1-15(16-4-6-18(22)7-5-16)24-21(29)17-3-2-12-27(13-17)32(30,31)20-10-8-19(9-11-20)28-14-23-25-26-28/h4-11,14-15,17H,2-3,12-13H2,1H3,(H,24,29)
InChIKeyXEYGXNROJQRBSS-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.08
Rot. Bonds6

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

N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 3216013) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID3216013
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3S/c1-15(16-4-6-18(22)7-5-16)24-21(29)17-3-2-12-27(13-17)32(30,31)20-10-8-19(9-11-20)28-14-23-25-26-28/h4-11,14-15,17H,2-3,12-13H2,1H3,(H,24,29)
InChIKeyXEYGXNROJQRBSS-UHFFFAOYSA-N
XLogP2.08
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 3216013) is N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is CC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is XEYGXNROJQRBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-15(16-4-6-18(22)7-5-16)24-21(29)17-3-2-12-27(13-17)32(30,31)20-10-8-19(9-11-20)28-14-23-25-26-28/h4-11,14-15,17H,2-3,12-13H2,1H3,(H,24,29).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3216013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).