4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide

C13H12BrCl2NO2S2 — CID 60652341

IUPAC4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccsc1CN(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2NO2S2/c1-8-3-4-20-12(8)7-17(2)21(18,19)13-10(15)5-9(14)6-11(13)16/h3-6H,7H2,1-2H3
InChIKeyXYIWCEDWNDEHQE-UHFFFAOYSA-N
MW429.19 g/mol
LogP4.95
Rot. Bonds4

About 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide

4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 60652341) has the molecular formula C13H12BrCl2NO2S2 and a molecular weight of 429.19 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
PubChem CID60652341
Molecular FormulaC13H12BrCl2NO2S2
Molecular Weight429.19 g/mol
Exact Mass426.89
IUPAC Name4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccsc1CN(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2NO2S2/c1-8-3-4-20-12(8)7-17(2)21(18,19)13-10(15)5-9(14)6-11(13)16/h3-6H,7H2,1-2H3
InChIKeyXYIWCEDWNDEHQE-UHFFFAOYSA-N
XLogP4.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 51183787
2,5-dibromo-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81435953
2-chloro-4-fluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 134002504
5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 114625318
2-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-sulfonamide
CID 61042674
2-amino-4-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 61115034
N,3,5-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 60700177
3-bromo-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 60652342
4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 102748355
N-methyl-N-[(3-methylthiophen-2-yl)methyl]propane-1-sulfonamide
CID 61383956
4-bromo-2,6-dichloro-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700364
4-bromo-2,6-dichloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 30329132

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide (CID 60652341) is 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide is Cc1ccsc1CN(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is XYIWCEDWNDEHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NO2S2/c1-8-3-4-20-12(8)7-17(2)21(18,19)13-10(15)5-9(14)6-11(13)16/h3-6H,7H2,1-2H3.
What are the key properties of 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 429.19 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60652341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).