4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide

C13H18BrCl2NO2S — CID 63420640

IUPAC4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H18BrCl2NO2S/c1-8(13(2,3)4)17(5)20(18,19)12-10(15)6-9(14)7-11(12)16/h6-8H,1-5H3
InChIKeyKTWMQSORZXSUKS-UHFFFAOYSA-N
MW403.17 g/mol
LogP4.81
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide

4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 63420640) has the molecular formula C13H18BrCl2NO2S and a molecular weight of 403.17 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
PubChem CID63420640
Molecular FormulaC13H18BrCl2NO2S
Molecular Weight403.17 g/mol
Exact Mass400.96
IUPAC Name4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H18BrCl2NO2S/c1-8(13(2,3)4)17(5)20(18,19)12-10(15)6-9(14)7-11(12)16/h6-8H,1-5H3
InChIKeyKTWMQSORZXSUKS-UHFFFAOYSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.17
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide (CID 63420640) is 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide is CC(N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(C)(C)C.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is KTWMQSORZXSUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl2NO2S/c1-8(13(2,3)4)17(5)20(18,19)12-10(15)6-9(14)7-11(12)16/h6-8H,1-5H3.
What are the key properties of 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 403.17 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 63420640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).