2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide

C19H23BrN2O3S — CID 126116858

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
SMILESCCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-3-4-12-21-19(23)14-22(17-7-5-6-16(20)13-17)26(24,25)18-10-8-15(2)9-11-18/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,23)
InChIKeyDRGWLDFYFADFFK-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.87
Rot. Bonds8

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide (PubChem CID 126116858) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
PubChem CID126116858
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
SMILESCCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-3-4-12-21-19(23)14-22(17-7-5-6-16(20)13-17)26(24,25)18-10-8-15(2)9-11-18/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,23)
InChIKeyDRGWLDFYFADFFK-UHFFFAOYSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126128117
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[2-(N-methylanilino)ethyl]acetamide
CID 30214262
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344104
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151830
N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 127046267
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171324
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100593046
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126317365
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133151819
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133232478
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126413358

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide (CID 126116858) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide is CCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide?
The InChIKey is DRGWLDFYFADFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-3-4-12-21-19(23)14-22(17-7-5-6-16(20)13-17)26(24,25)18-10-8-15(2)9-11-18/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,23).
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide has a molecular weight of 439.38 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide is sourced from PubChem (CID 126116858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).