N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide

C15H24BrNO2S — CID 106356653

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCBr)C(C)(C)C)cc1C
InChIInChI=1S/C15H24BrNO2S/c1-11-6-7-13(10-12(11)2)20(18,19)17-14(8-9-16)15(3,4)5/h6-7,10,14,17H,8-9H2,1-5H3
InChIKeyAXQUUCPSNWJQPY-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.78
Rot. Bonds5

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

N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide (PubChem CID 106356653) has the molecular formula C15H24BrNO2S and a molecular weight of 362.33 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide
PubChem CID106356653
Molecular FormulaC15H24BrNO2S
Molecular Weight362.33 g/mol
Exact Mass361.07
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCBr)C(C)(C)C)cc1C
InChIInChI=1S/C15H24BrNO2S/c1-11-6-7-13(10-12(11)2)20(18,19)17-14(8-9-16)15(3,4)5/h6-7,10,14,17H,8-9H2,1-5H3
InChIKeyAXQUUCPSNWJQPY-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.78
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-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 106356635
N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 114295021
N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide
CID 114298501
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
N-(3-hydroxy-4,4-dimethylpentyl)-3,4-dimethylbenzenesulfonamide
CID 71787611
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 106357500
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide (CID 106356653) is N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCBr)C(C)(C)C)cc1C.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide?
The InChIKey is AXQUUCPSNWJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2S/c1-11-6-7-13(10-12(11)2)20(18,19)17-14(8-9-16)15(3,4)5/h6-7,10,14,17H,8-9H2,1-5H3.
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide has a molecular weight of 362.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 106356653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).