3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide

C13H20BrN3O3S — CID 106067174

IUPAC3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide
SMILESCOc1ccc(Br)c(NS(=O)(=O)N2CCCC(CN)C2)c1
InChIInChI=1S/C13H20BrN3O3S/c1-20-11-4-5-12(14)13(7-11)16-21(18,19)17-6-2-3-10(8-15)9-17/h4-5,7,10,16H,2-3,6,8-9,15H2,1H3
InChIKeyGQEBKGPWYCPMOM-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.79
Rot. Bonds5

About 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide

3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide (PubChem CID 106067174) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide
PubChem CID106067174
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide
SMILESCOc1ccc(Br)c(NS(=O)(=O)N2CCCC(CN)C2)c1
InChIInChI=1S/C13H20BrN3O3S/c1-20-11-4-5-12(14)13(7-11)16-21(18,19)17-6-2-3-10(8-15)9-17/h4-5,7,10,16H,2-3,6,8-9,15H2,1H3
InChIKeyGQEBKGPWYCPMOM-UHFFFAOYSA-N
XLogP1.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide (CID 106067174) is 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide is COc1ccc(Br)c(NS(=O)(=O)N2CCCC(CN)C2)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide?
The InChIKey is GQEBKGPWYCPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-20-11-4-5-12(14)13(7-11)16-21(18,19)17-6-2-3-10(8-15)9-17/h4-5,7,10,16H,2-3,6,8-9,15H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide?
3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide has a molecular weight of 378.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106067174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).