N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide

C19H22BrNO3S — CID 18977847

IUPACN-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCBr)cc2)cc1
InChIInChI=1S/C19H22BrNO3S/c1-19(2,3)16-8-6-15(7-9-16)18(22)21-25(23,24)17-10-4-14(5-11-17)12-13-20/h4-11H,12-13H2,1-3H3,(H,21,22)
InChIKeyYUGXJHWOELOAFA-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.04
Rot. Bonds5

About N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide

N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide (PubChem CID 18977847) has the molecular formula C19H22BrNO3S and a molecular weight of 424.36 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide
PubChem CID18977847
Molecular FormulaC19H22BrNO3S
Molecular Weight424.36 g/mol
Exact Mass423.05
IUPAC NameN-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCBr)cc2)cc1
InChIInChI=1S/C19H22BrNO3S/c1-19(2,3)16-8-6-15(7-9-16)18(22)21-25(23,24)17-10-4-14(5-11-17)12-13-20/h4-11H,12-13H2,1-3H3,(H,21,22)
InChIKeyYUGXJHWOELOAFA-UHFFFAOYSA-N
XLogP4.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 110166741
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CID 3595428
N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
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1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide
CID 59994942
N-(4-carbamoylphenyl)sulfonyl-4-(methoxymethyl)benzamide
CID 56795776
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
N-(4-tert-butylphenyl)sulfonyl-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 129458061
N-(4-acetylphenyl)sulfonyl-4-(ethylsulfanylmethyl)benzamide
CID 55975287
4-tert-butyl-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 923515
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide (CID 18977847) is N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCBr)cc2)cc1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide?
The InChIKey is YUGXJHWOELOAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3S/c1-19(2,3)16-8-6-15(7-9-16)18(22)21-25(23,24)17-10-4-14(5-11-17)12-13-20/h4-11H,12-13H2,1-3H3,(H,21,22).
What are the key properties of N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide?
N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide has a molecular weight of 424.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide is sourced from PubChem (CID 18977847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).