N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide

C12H25ClN2O2S — CID 106146071

IUPACN-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide
SMILESCC(C)(CCCl)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25ClN2O2S/c1-12(2,7-8-13)11-14-18(16,17)15-9-5-3-4-6-10-15/h14H,3-11H2,1-2H3
InChIKeyFAZVIODVQPAANV-UHFFFAOYSA-N
MW296.86 g/mol
LogP2.35
Rot. Bonds6

About N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide

N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide (PubChem CID 106146071) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide
PubChem CID106146071
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide
SMILESCC(C)(CCCl)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25ClN2O2S/c1-12(2,7-8-13)11-14-18(16,17)15-9-5-3-4-6-10-15/h14H,3-11H2,1-2H3
InChIKeyFAZVIODVQPAANV-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide (CID 106146071) is N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide is CC(C)(CCCl)CNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide?
The InChIKey is FAZVIODVQPAANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O2S/c1-12(2,7-8-13)11-14-18(16,17)15-9-5-3-4-6-10-15/h14H,3-11H2,1-2H3.
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide?
N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide has a molecular weight of 296.86 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)azepane-1-sulfonamide is sourced from PubChem (CID 106146071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).