4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide

C12H15BrClNO2S — CID 102873617

IUPAC4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1)N(CCCl)C1CCC1
InChIInChI=1S/C12H15BrClNO2S/c13-10-4-6-12(7-5-10)18(16,17)15(9-8-14)11-2-1-3-11/h4-7,11H,1-3,8-9H2
InChIKeyLHGVRZREKXXSAY-UHFFFAOYSA-N
MW352.68 g/mol
LogP3.23
Rot. Bonds5

About 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide

4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide (PubChem CID 102873617) has the molecular formula C12H15BrClNO2S and a molecular weight of 352.68 g/mol. Its IUPAC name is 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide
PubChem CID102873617
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC Name4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1)N(CCCl)C1CCC1
InChIInChI=1S/C12H15BrClNO2S/c13-10-4-6-12(7-5-10)18(16,17)15(9-8-14)11-2-1-3-11/h4-7,11H,1-3,8-9H2
InChIKeyLHGVRZREKXXSAY-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 53.23
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

4-bromo-N-(3-chloropropyl)-N-cyclobutylbenzenesulfonamide
CID 102873427
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 1167474
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzenesulfonamide
CID 63396941
4-bromo-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650716
N-(3-chloropropyl)-N-cyclobutyl-4-methoxybenzenesulfonamide
CID 102873415
4-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54983714
N-(2-chloroethyl)-N-cyclobutylpyridine-3-sulfonamide
CID 102873627
4-bromo-N-cyclopentyl-N-methylbenzenesulfonamide
CID 28632510
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-methylacetamide
CID 1342586
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-bromo-N-cyclohexylbenzenesulfonamide
CID 42700904
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-ethylacetamide
CID 4207935
N-(3-bromopropyl)-N-cyclobutylbenzenesulfonamide
CID 102873356

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide (CID 102873617) is 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide is O=S(=O)(c1ccc(Br)cc1)N(CCCl)C1CCC1.
What is the InChIKey of 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide?
The InChIKey is LHGVRZREKXXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c13-10-4-6-12(7-5-10)18(16,17)15(9-8-14)11-2-1-3-11/h4-7,11H,1-3,8-9H2.
What are the key properties of 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide?
4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide has a molecular weight of 352.68 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chloroethyl)-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 102873617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).