N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide

C13H28N4O2S — CID 28940562

IUPACN-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide
SMILESCN1CCC(CN)(NS(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H28N4O2S/c1-16-10-6-13(12-14,7-11-16)15-20(18,19)17-8-4-2-3-5-9-17/h15H,2-12,14H2,1H3
InChIKeyNHBFJPHJPQRAFG-UHFFFAOYSA-N
MW304.46 g/mol
LogP0.12
Rot. Bonds4

About N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide

N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide (PubChem CID 28940562) has the molecular formula C13H28N4O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide
PubChem CID28940562
Molecular FormulaC13H28N4O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC NameN-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide
SMILESCN1CCC(CN)(NS(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H28N4O2S/c1-16-10-6-13(12-14,7-11-16)15-20(18,19)17-8-4-2-3-5-9-17/h15H,2-12,14H2,1H3
InChIKeyNHBFJPHJPQRAFG-UHFFFAOYSA-N
XLogP0.12
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide?
The IUPAC name of N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide (CID 28940562) is N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide.
What is the SMILES notation for N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide?
The canonical SMILES for N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide is CN1CCC(CN)(NS(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide?
The InChIKey is NHBFJPHJPQRAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S/c1-16-10-6-13(12-14,7-11-16)15-20(18,19)17-8-4-2-3-5-9-17/h15H,2-12,14H2,1H3.
What are the key properties of N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide?
N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide has a molecular weight of 304.46 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1-methylpiperidin-4-yl]azepane-1-sulfonamide is sourced from PubChem (CID 28940562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).