2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

C12H17BrClNO4S2 — CID 114363680

IUPAC2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1cc(CCl)cc(S(=O)(=O)N(C)CCS(C)(=O)=O)c1Br
InChIInChI=1S/C12H17BrClNO4S2/c1-9-6-10(8-14)7-11(12(9)13)21(18,19)15(2)4-5-20(3,16)17/h6-7H,4-5,8H2,1-3H3
InChIKeySFWQVICLYPAHSF-UHFFFAOYSA-N
MW418.76 g/mol
LogP2.16
Rot. Bonds6

About 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (PubChem CID 114363680) has the molecular formula C12H17BrClNO4S2 and a molecular weight of 418.76 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
PubChem CID114363680
Molecular FormulaC12H17BrClNO4S2
Molecular Weight418.76 g/mol
Exact Mass416.95
IUPAC Name2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1cc(CCl)cc(S(=O)(=O)N(C)CCS(C)(=O)=O)c1Br
InChIInChI=1S/C12H17BrClNO4S2/c1-9-6-10(8-14)7-11(12(9)13)21(18,19)15(2)4-5-20(3,16)17/h6-7H,4-5,8H2,1-3H3
InChIKeySFWQVICLYPAHSF-UHFFFAOYSA-N
XLogP2.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide 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)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 114363627
5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79842606
2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 114363699
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 114364538
5-amino-2-fluoro-N,4-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79850611
2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 105117594
3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
CID 81488575
2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
CID 114363633
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
2-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79858438
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106491921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (CID 114363680) is 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is Cc1cc(CCl)cc(S(=O)(=O)N(C)CCS(C)(=O)=O)c1Br.
What is the InChIKey of 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The InChIKey is SFWQVICLYPAHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO4S2/c1-9-6-10(8-14)7-11(12(9)13)21(18,19)15(2)4-5-20(3,16)17/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide has a molecular weight of 418.76 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 114363680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).