3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

C22H26N4O4S — CID 142630198

IUPAC3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESN#Cc1ccc(COCC2CCCN(C(=O)CNS(=O)(=O)c3cccc(N)c3)C2)cc1
InChIInChI=1S/C22H26N4O4S/c23-12-17-6-8-18(9-7-17)15-30-16-19-3-2-10-26(14-19)22(27)13-25-31(28,29)21-5-1-4-20(24)11-21/h1,4-9,11,19,25H,2-3,10,13-16,24H2
InChIKeyFNVCVQUUZRNPOP-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.87
Rot. Bonds8

About 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 142630198) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID142630198
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESN#Cc1ccc(COCC2CCCN(C(=O)CNS(=O)(=O)c3cccc(N)c3)C2)cc1
InChIInChI=1S/C22H26N4O4S/c23-12-17-6-8-18(9-7-17)15-30-16-19-3-2-10-26(14-19)22(27)13-25-31(28,29)21-5-1-4-20(24)11-21/h1,4-9,11,19,25H,2-3,10,13-16,24H2
InChIKeyFNVCVQUUZRNPOP-UHFFFAOYSA-N
XLogP1.87
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 142630198) is 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is N#Cc1ccc(COCC2CCCN(C(=O)CNS(=O)(=O)c3cccc(N)c3)C2)cc1.
What is the InChIKey of 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is FNVCVQUUZRNPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c23-12-17-6-8-18(9-7-17)15-30-16-19-3-2-10-26(14-19)22(27)13-25-31(28,29)21-5-1-4-20(24)11-21/h1,4-9,11,19,25H,2-3,10,13-16,24H2.
What are the key properties of 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 142630198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).