N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide

C21H21FN6O3S — CID 55811905

IUPACN-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(-n2cnnn2)ccc1F)C1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C21H21FN6O3S/c22-19-7-6-18(28-15-23-25-26-28)14-20(19)24-21(29)17-8-11-27(12-9-17)32(30,31)13-10-16-4-2-1-3-5-16/h1-7,10,13-15,17H,8-9,11-12H2,(H,24,29)
InChIKeyDZENFGWHHJVUKB-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.45
Rot. Bonds6

About N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide

N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide (PubChem CID 55811905) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
PubChem CID55811905
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC NameN-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(-n2cnnn2)ccc1F)C1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C21H21FN6O3S/c22-19-7-6-18(28-15-23-25-26-28)14-20(19)24-21(29)17-8-11-27(12-9-17)32(30,31)13-10-16-4-2-1-3-5-16/h1-7,10,13-15,17H,8-9,11-12H2,(H,24,29)
InChIKeyDZENFGWHHJVUKB-UHFFFAOYSA-N
XLogP2.45
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide (CID 55811905) is N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide is O=C(Nc1cc(-n2cnnn2)ccc1F)C1CCN(S(=O)(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
The InChIKey is DZENFGWHHJVUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c22-19-7-6-18(28-15-23-25-26-28)14-20(19)24-21(29)17-8-11-27(12-9-17)32(30,31)13-10-16-4-2-1-3-5-16/h1-7,10,13-15,17H,8-9,11-12H2,(H,24,29).
What are the key properties of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55811905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).