N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C18H20N8O3S — CID 71810830

IUPACN-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1
InChIInChI=1S/C18H20N8O3S/c19-30(28,29)15-3-1-14(2-4-15)24-18(27)13-5-7-25(8-6-13)16-9-17(22-11-21-16)26-12-20-10-23-26/h1-4,9-13H,5-8H2,(H,24,27)(H2,19,28,29)
InChIKeyACISBVDCSBKZEI-UHFFFAOYSA-N
MW428.48 g/mol
LogP0.56
Rot. Bonds5

About N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71810830) has the molecular formula C18H20N8O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71810830
Molecular FormulaC18H20N8O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC NameN-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1
InChIInChI=1S/C18H20N8O3S/c19-30(28,29)15-3-1-14(2-4-15)24-18(27)13-5-7-25(8-6-13)16-9-17(22-11-21-16)26-12-20-10-23-26/h1-4,9-13H,5-8H2,(H,24,27)(H2,19,28,29)
InChIKeyACISBVDCSBKZEI-UHFFFAOYSA-N
XLogP0.56
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 71810830) is N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1.
What is the InChIKey of N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is ACISBVDCSBKZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3S/c19-30(28,29)15-3-1-14(2-4-15)24-18(27)13-5-7-25(8-6-13)16-9-17(22-11-21-16)26-12-20-10-23-26/h1-4,9-13H,5-8H2,(H,24,27)(H2,19,28,29).
What are the key properties of N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71810830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).