N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide

C12H18BrNO2S — CID 114298501

IUPACN-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CBr)cc1C
InChIInChI=1S/C12H18BrNO2S/c1-9-5-6-11(7-10(9)2)17(15,16)14-12(3,4)8-13/h5-7,14H,8H2,1-4H3
InChIKeyCOOWZNZDEQAUGO-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.76
Rot. Bonds4

About N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide

N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide (PubChem CID 114298501) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide
PubChem CID114298501
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CBr)cc1C
InChIInChI=1S/C12H18BrNO2S/c1-9-5-6-11(7-10(9)2)17(15,16)14-12(3,4)8-13/h5-7,14H,8H2,1-4H3
InChIKeyCOOWZNZDEQAUGO-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-4-chlorobenzenesulfonamide
CID 114298498
4-bromo-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7938230
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
4-methoxy-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 37478612
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide
CID 106356653
2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide
CID 61124872
4-fluoro-3-methyl-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 2147929
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
N-(3-amino-2,2-difluoropropyl)-3,4-dimethylbenzenesulfonamide
CID 114383921
N-(3-hydroxy-4,4-dimethylpentyl)-3,4-dimethylbenzenesulfonamide
CID 71787611

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide (CID 114298501) is N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)CBr)cc1C.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide?
The InChIKey is COOWZNZDEQAUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-9-5-6-11(7-10(9)2)17(15,16)14-12(3,4)8-13/h5-7,14H,8H2,1-4H3.
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide?
N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 114298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).