N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide

C14H22N4O2S — CID 70730716

IUPACN-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide
SMILESCCn1cc(CN2CCC(NS(C)(=O)=O)CC2)cc1C#N
InChIInChI=1S/C14H22N4O2S/c1-3-18-11-12(8-14(18)9-15)10-17-6-4-13(5-7-17)16-21(2,19)20/h8,11,13,16H,3-7,10H2,1-2H3
InChIKeyQOXDJKCGNZVUHH-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.89
Rot. Bonds5

About N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide

N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 70730716) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide
PubChem CID70730716
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide
SMILESCCn1cc(CN2CCC(NS(C)(=O)=O)CC2)cc1C#N
InChIInChI=1S/C14H22N4O2S/c1-3-18-11-12(8-14(18)9-15)10-17-6-4-13(5-7-17)16-21(2,19)20/h8,11,13,16H,3-7,10H2,1-2H3
InChIKeyQOXDJKCGNZVUHH-UHFFFAOYSA-N
XLogP0.89
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide (CID 70730716) is N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide is CCn1cc(CN2CCC(NS(C)(=O)=O)CC2)cc1C#N.
What is the InChIKey of N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is QOXDJKCGNZVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-3-18-11-12(8-14(18)9-15)10-17-6-4-13(5-7-17)16-21(2,19)20/h8,11,13,16H,3-7,10H2,1-2H3.
What are the key properties of N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide?
N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 70730716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).