4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide

C13H19BrClNO2S — CID 42955212

IUPAC4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1ccc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H19BrClNO2S/c1-9(13(2,3)4)16(5)19(17,18)12-7-6-10(14)8-11(12)15/h6-9H,1-5H3
InChIKeyMXRTWGXVJIIVTR-UHFFFAOYSA-N
MW368.72 g/mol
LogP4.16
Rot. Bonds3

About 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide

4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 42955212) has the molecular formula C13H19BrClNO2S and a molecular weight of 368.72 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
PubChem CID42955212
Molecular FormulaC13H19BrClNO2S
Molecular Weight368.72 g/mol
Exact Mass367.00
IUPAC Name4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1ccc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H19BrClNO2S/c1-9(13(2,3)4)16(5)19(17,18)12-7-6-10(14)8-11(12)15/h6-9H,1-5H3
InChIKeyMXRTWGXVJIIVTR-UHFFFAOYSA-N
XLogP4.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 63420640
4-bromo-2-chloro-N-cyclopropyl-N-methylbenzenesulfonamide
CID 47169838
2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 55029369
4-bromo-2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387516
4-bromo-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
CID 115611951
4-bromo-2-chloro-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650717
5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 61113694
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
4-bromo-N-(3-bromopropyl)-2-chloro-N-methylbenzenesulfonamide
CID 106441744
N-(4-aminophenyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 28941589
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
4-bromo-2-chloro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
CID 60596902

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide (CID 42955212) is 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide is CC(N(C)S(=O)(=O)c1ccc(Br)cc1Cl)C(C)(C)C.
What is the InChIKey of 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is MXRTWGXVJIIVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2S/c1-9(13(2,3)4)16(5)19(17,18)12-7-6-10(14)8-11(12)15/h6-9H,1-5H3.
What are the key properties of 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 368.72 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 42955212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).