N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide

C12H27N3O2S — CID 54987360

IUPACN-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide
SMILESCCN(CC(C)CN)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H27N3O2S/c1-3-14(11-12(2)10-13)18(16,17)15-8-6-4-5-7-9-15/h12H,3-11,13H2,1-2H3
InChIKeyKZVBZMIATDHXEQ-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.02
Rot. Bonds6

About N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide

N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide (PubChem CID 54987360) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide
PubChem CID54987360
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide
SMILESCCN(CC(C)CN)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H27N3O2S/c1-3-14(11-12(2)10-13)18(16,17)15-8-6-4-5-7-9-15/h12H,3-11,13H2,1-2H3
InChIKeyKZVBZMIATDHXEQ-UHFFFAOYSA-N
XLogP1.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide (CID 54987360) is N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide is CCN(CC(C)CN)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide?
The InChIKey is KZVBZMIATDHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-3-14(11-12(2)10-13)18(16,17)15-8-6-4-5-7-9-15/h12H,3-11,13H2,1-2H3.
What are the key properties of N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide?
N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide has a molecular weight of 277.43 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide is sourced from PubChem (CID 54987360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).