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

C14H22BrNO2S — CID 106356635

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC(CCBr)C(C)(C)C)c1
InChIInChI=1S/C14H22BrNO2S/c1-11-6-5-7-12(10-11)19(17,18)16-13(8-9-15)14(2,3)4/h5-7,10,13,16H,8-9H2,1-4H3
InChIKeyKTVYLFPXFKIZST-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.47
Rot. Bonds5

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

N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide (PubChem CID 106356635) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
PubChem CID106356635
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC(CCBr)C(C)(C)C)c1
InChIInChI=1S/C14H22BrNO2S/c1-11-6-5-7-12(10-11)19(17,18)16-13(8-9-15)14(2,3)4/h5-7,10,13,16H,8-9H2,1-4H3
InChIKeyKTVYLFPXFKIZST-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.47
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-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
N-(1-bromo-4,4-dimethylpentan-3-yl)-3,4-dimethylbenzenesulfonamide
CID 106356653
N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 106158483
N-(1-bromopropan-2-yl)-3-methylbenzenesulfonamide
CID 114294358
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 106357500
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
N-[5-(diethylamino)pentan-2-yl]-3-methylbenzenesulfonamide
CID 3732088
3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 2423667
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
CID 2241578
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
CID 106158703

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide (CID 106356635) is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC(CCBr)C(C)(C)C)c1.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide?
The InChIKey is KTVYLFPXFKIZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-11-6-5-7-12(10-11)19(17,18)16-13(8-9-15)14(2,3)4/h5-7,10,13,16H,8-9H2,1-4H3.
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide has a molecular weight of 348.31 g/mol, XLogP of 3.47, 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-methylbenzenesulfonamide is sourced from PubChem (CID 106356635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).