3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide

C15H21BrClNO2S — CID 107402760

IUPAC3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
SMILESCCN(CC1CCC1)S(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C15H21BrClNO2S/c1-3-18(10-12-5-4-6-12)21(19,20)15-8-13(9-17)7-14(16)11(15)2/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeyUPBWWCWDFBAPLY-UHFFFAOYSA-N
MW394.76 g/mol
LogP4.31
Rot. Bonds6

About 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide

3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide (PubChem CID 107402760) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
PubChem CID107402760
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
SMILESCCN(CC1CCC1)S(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C15H21BrClNO2S/c1-3-18(10-12-5-4-6-12)21(19,20)15-8-13(9-17)7-14(16)11(15)2/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeyUPBWWCWDFBAPLY-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
CID 114363633
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
3-amino-5-chloro-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107396992
2,4-dichloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107402761
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81488130
4-(aminomethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107398229
5-(aminomethyl)-N-(cyclobutylmethyl)-N-ethyl-2,3-difluorobenzenesulfonamide
CID 107402876
2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 114363627
4-amino-2,6-dibromo-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107397037
5-amino-N-(cyclobutylmethyl)-N-ethyl-4-fluoro-2-methylbenzenesulfonamide
CID 107397041
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488713
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide (CID 107402760) is 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide is CCN(CC1CCC1)S(=O)(=O)c1cc(CCl)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide?
The InChIKey is UPBWWCWDFBAPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-3-18(10-12-5-4-6-12)21(19,20)15-8-13(9-17)7-14(16)11(15)2/h7-8,12H,3-6,9-10H2,1-2H3.
What are the key properties of 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide?
3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide has a molecular weight of 394.76 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 107402760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).