2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide

C14H22BrNO2S — CID 55029369

IUPAC2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO2S/c1-10-7-8-13(12(15)9-10)19(17,18)16(6)11(2)14(3,4)5/h7-9,11H,1-6H3
InChIKeyJMOWBVIZMZYENU-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.81
Rot. Bonds3

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

2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide (PubChem CID 55029369) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
PubChem CID55029369
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO2S/c1-10-7-8-13(12(15)9-10)19(17,18)16(6)11(2)14(3,4)5/h7-9,11H,1-6H3
InChIKeyJMOWBVIZMZYENU-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 61112179
2-bromo-N,4-dimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 60732273
2-bromo-N-methoxy-N,4-dimethylbenzenesulfonamide
CID 60765176
4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 42955212
2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61216605
N-(3-amino-4-methylpentyl)-2-bromo-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119992368
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659
2-bromo-N-(2-hydroxyethyl)-N,4-dimethylbenzenesulfonamide
CID 60962319
3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 81480810
4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 63420640
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide (CID 55029369) is 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C(C)C(C)(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is JMOWBVIZMZYENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-10-7-8-13(12(15)9-10)19(17,18)16(6)11(2)14(3,4)5/h7-9,11H,1-6H3.
What are the key properties of 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide?
2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 348.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 55029369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).