N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide

C12H25ClN2O2S — CID 63396937

IUPACN-butyl-N-(2-chloroethyl)azepane-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25ClN2O2S/c1-2-3-9-15(12-8-13)18(16,17)14-10-6-4-5-7-11-14/h2-12H2,1H3
InChIKeyBOUSIDNEMOFRCX-UHFFFAOYSA-N
MW296.86 g/mol
LogP2.45
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide

N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide (PubChem CID 63396937) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)azepane-1-sulfonamide
PubChem CID63396937
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC NameN-butyl-N-(2-chloroethyl)azepane-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25ClN2O2S/c1-2-3-9-15(12-8-13)18(16,17)14-10-6-4-5-7-11-14/h2-12H2,1H3
InChIKeyBOUSIDNEMOFRCX-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-ethylpiperidine-1-sulfonamide
CID 86920062
N-butyl-N-(2-chloroethyl)morpholine-4-sulfonamide
CID 63396894
1-(dibutylsulfamoyl)piperidine-4-carboxylic acid
CID 60857771
N-(2-chloroethyl)-N-methylpyrrolidine-1-sulfonamide
CID 63396691
2-[azetidin-1-ylsulfonyl(propyl)amino]acetic acid
CID 122071260
N-(2-chloroethyl)-N-(diethylsulfamoyl)butan-1-amine
CID 63396851
N-butyl-N-(2-hydroxyethyl)-3-methylpiperidine-1-sulfonamide
CID 61448219
1-[(2-amino-2-oxoethyl)-butylsulfamoyl]piperidine-4-carboxylic acid
CID 60951723
N-(2-chloroethyl)-N-ethyl-4-methylpiperidine-1-sulfonamide
CID 63397143
N-propyl-N-prop-2-ynylpyrrolidine-1-sulfonamide
CID 78942640
N-butyl-N-(2-chloroethyl)-1-cyclohexylmethanesulfonamide
CID 63396856
N-(2-hydroxyethyl)-N-(2-methoxyethyl)azepane-1-sulfonamide
CID 115754309

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide (CID 63396937) is N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide is CCCCN(CCCl)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide?
The InChIKey is BOUSIDNEMOFRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O2S/c1-2-3-9-15(12-8-13)18(16,17)14-10-6-4-5-7-11-14/h2-12H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide?
N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide has a molecular weight of 296.86 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide is sourced from PubChem (CID 63396937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).