4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide

C13H19BrClNO2S — CID 114178076

IUPAC4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrClNO2S/c1-13(2,3)12(8-9-15)16-19(17,18)11-6-4-10(14)5-7-11/h4-7,12,16H,8-9H2,1-3H3
InChIKeyXDEWNXMNPYPOEL-UHFFFAOYSA-N
MW368.72 g/mol
LogP3.77
Rot. Bonds5

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

4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 114178076) has the molecular formula C13H19BrClNO2S and a molecular weight of 368.72 g/mol. Its IUPAC name is 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID114178076
Molecular FormulaC13H19BrClNO2S
Molecular Weight368.72 g/mol
Exact Mass367.00
IUPAC Name4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrClNO2S/c1-13(2,3)12(8-9-15)16-19(17,18)11-6-4-10(14)5-7-11/h4-7,12,16H,8-9H2,1-3H3
InChIKeyXDEWNXMNPYPOEL-UHFFFAOYSA-N
XLogP3.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 53.77
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-amino-4,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 106357500
2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106356551
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
CID 64645057
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide
CID 106356653
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833752
N-(1-amino-4,4-dimethylpentan-3-yl)-4-propylbenzenesulfonamide
CID 106357501
4-bromo-N-[(2R)-6-methylheptan-2-yl]benzenesulfonamide
CID 2289585
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 114178076) is 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is XDEWNXMNPYPOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2S/c1-13(2,3)12(8-9-15)16-19(17,18)11-6-4-10(14)5-7-11/h4-7,12,16H,8-9H2,1-3H3.
What are the key properties of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 368.72 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 114178076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).