N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide

C14H27ClN2O2S — CID 63396474

IUPACN-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide
SMILESO=S(=O)(N1CCCCCC1)N(CCCl)C1CCCCC1
InChIInChI=1S/C14H27ClN2O2S/c15-10-13-17(14-8-4-3-5-9-14)20(18,19)16-11-6-1-2-7-12-16/h14H,1-13H2
InChIKeyFBBCTJSMMNEPNY-UHFFFAOYSA-N
MW322.90 g/mol
LogP2.98
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide

N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide (PubChem CID 63396474) has the molecular formula C14H27ClN2O2S and a molecular weight of 322.90 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide
PubChem CID63396474
Molecular FormulaC14H27ClN2O2S
Molecular Weight322.90 g/mol
Exact Mass322.15
IUPAC NameN-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide
SMILESO=S(=O)(N1CCCCCC1)N(CCCl)C1CCCCC1
InChIInChI=1S/C14H27ClN2O2S/c15-10-13-17(14-8-4-3-5-9-14)20(18,19)16-11-6-1-2-7-12-16/h14H,1-13H2
InChIKeyFBBCTJSMMNEPNY-UHFFFAOYSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.90
LogP ≤ 52.98
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-(2-chloroethyl)-N-cyclohexylpyrrolidine-1-sulfonamide
CID 63396430
N-(3-chloropropyl)-N-cyclobutylpiperidine-1-sulfonamide
CID 102873428
N-(2-chloroethyl)-N-cyclopentyl-4-methylpiperidine-1-sulfonamide
CID 63396683
N-(2-aminoethyl)-N-cyclopentylpyrrolidine-1-sulfonamide
CID 63766567
N-(2-bromoethyl)-N-cyclobutylpyrrolidine-1-sulfonamide
CID 102873540
3-[cyclopropyl(piperidin-1-ylsulfonyl)amino]propanoic acid
CID 60830000
2-[cyclopentyl(pyrrolidin-1-ylsulfonyl)amino]acetic acid
CID 54925873
N-(3-aminopropyl)-N-cyclopropylpyrrolidine-1-sulfonamide
CID 43136983
N-(2-chloroethyl)-N-cyclohexylmethanesulfonamide
CID 63396860
N-(2-aminoethyl)-N-cyclohexylmorpholine-4-sulfonamide
CID 63765615
N-(2-bromoethyl)-N-cyclohexyl-4-methylpiperidine-1-sulfonamide
CID 80669420
2-[cyclopentyl(piperidin-1-ylsulfonyl)amino]-N'-hydroxyethanimidamide
CID 77044834

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide (CID 63396474) is N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide is O=S(=O)(N1CCCCCC1)N(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide?
The InChIKey is FBBCTJSMMNEPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClN2O2S/c15-10-13-17(14-8-4-3-5-9-14)20(18,19)16-11-6-1-2-7-12-16/h14H,1-13H2.
What are the key properties of N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide?
N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide has a molecular weight of 322.90 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexylazepane-1-sulfonamide is sourced from PubChem (CID 63396474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).