N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide

C12H27N3O2S — CID 65281117

IUPACN-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide
SMILESCN(CCCN)S(=O)(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C12H27N3O2S/c1-12(2)6-4-10-15(11-7-12)18(16,17)14(3)9-5-8-13/h4-11,13H2,1-3H3
InChIKeyKEUQXNUAUBHTOU-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.02
Rot. Bonds5

About N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide

N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide (PubChem CID 65281117) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide
PubChem CID65281117
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide
SMILESCN(CCCN)S(=O)(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C12H27N3O2S/c1-12(2)6-4-10-15(11-7-12)18(16,17)14(3)9-5-8-13/h4-11,13H2,1-3H3
InChIKeyKEUQXNUAUBHTOU-UHFFFAOYSA-N
XLogP1.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide (CID 65281117) is N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide is CN(CCCN)S(=O)(=O)N1CCCC(C)(C)CC1.
What is the InChIKey of N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide?
The InChIKey is KEUQXNUAUBHTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-12(2)6-4-10-15(11-7-12)18(16,17)14(3)9-5-8-13/h4-11,13H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide?
N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide has a molecular weight of 277.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N,4,4-trimethylazepane-1-sulfonamide is sourced from PubChem (CID 65281117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).