N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide

C18H22N6O3S — CID 131910177

IUPACN-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(CNC(=O)CCn2cnnc2)C1
InChIInChI=1S/C18H22N6O3S/c19-10-16-5-1-2-6-17(16)28(26,27)24-8-3-4-15(12-24)11-20-18(25)7-9-23-13-21-22-14-23/h1-2,5-6,13-15H,3-4,7-9,11-12H2,(H,20,25)
InChIKeyMSFHMKLFBUVJMA-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.76
Rot. Bonds7

About N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide

N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide (PubChem CID 131910177) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
PubChem CID131910177
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC NameN-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(CNC(=O)CCn2cnnc2)C1
InChIInChI=1S/C18H22N6O3S/c19-10-16-5-1-2-6-17(16)28(26,27)24-8-3-4-15(12-24)11-20-18(25)7-9-23-13-21-22-14-23/h1-2,5-6,13-15H,3-4,7-9,11-12H2,(H,20,25)
InChIKeyMSFHMKLFBUVJMA-UHFFFAOYSA-N
XLogP0.76
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide (CID 131910177) is N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide is N#Cc1ccccc1S(=O)(=O)N1CCCC(CNC(=O)CCn2cnnc2)C1.
What is the InChIKey of N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is MSFHMKLFBUVJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c19-10-16-5-1-2-6-17(16)28(26,27)24-8-3-4-15(12-24)11-20-18(25)7-9-23-13-21-22-14-23/h1-2,5-6,13-15H,3-4,7-9,11-12H2,(H,20,25).
What are the key properties of N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 402.48 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 131910177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).