2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide

C13H19N3O4S — CID 106023964

IUPAC2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide
SMILESNCC1CCCCN1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19N3O4S/c14-8-11-3-1-2-6-16(11)21(17,18)15-10-4-5-12-13(7-10)20-9-19-12/h4-5,7,11,15H,1-3,6,8-9,14H2
InChIKeyMPRKRWCWDRJMLS-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.89
Rot. Bonds4

About 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide

2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide (PubChem CID 106023964) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide
PubChem CID106023964
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide
SMILESNCC1CCCCN1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19N3O4S/c14-8-11-3-1-2-6-16(11)21(17,18)15-10-4-5-12-13(7-10)20-9-19-12/h4-5,7,11,15H,1-3,6,8-9,14H2
InChIKeyMPRKRWCWDRJMLS-UHFFFAOYSA-N
XLogP0.89
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide
CID 106023610
2-(aminomethyl)-N-(4-methoxy-3-methylphenyl)piperidine-1-sulfonamide
CID 106053297
2-(aminomethyl)-N-(4-propylphenyl)piperidine-1-sulfonamide
CID 106026481
2-(aminomethyl)-N-thiophen-3-ylpiperidine-1-sulfonamide
CID 114141613
2-(aminomethyl)-N-(4-ethoxyphenyl)piperidine-1-sulfonamide
CID 106045444
2-(aminomethyl)-N-(2,4,5-trichlorophenyl)piperidine-1-sulfonamide
CID 106057730
2-(aminomethyl)-N-(4-bromo-2-chlorophenyl)piperidine-1-sulfonamide
CID 106030556
2-(aminomethyl)-N-(2,3,5-trifluorophenyl)piperidine-1-sulfonamide
CID 106056268
2-(aminomethyl)-N-(1-phenylethyl)piperidine-1-sulfonamide
CID 106036389
2-(aminomethyl)-N-[(2-ethylphenyl)methyl]piperidine-1-sulfonamide
CID 106067849
2-(aminomethyl)-N-(3-fluoro-4-pyridinyl)piperidine-1-sulfonamide
CID 106090138
2-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)piperidine-1-sulfonamide
CID 106087812

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide (CID 106023964) is 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide is NCC1CCCCN1S(=O)(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide?
The InChIKey is MPRKRWCWDRJMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-8-11-3-1-2-6-16(11)21(17,18)15-10-4-5-12-13(7-10)20-9-19-12/h4-5,7,11,15H,1-3,6,8-9,14H2.
What are the key properties of 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide?
2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(1,3-benzodioxol-5-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 106023964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).