2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide

C25H27BrN2O4S — CID 43894075

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(OC(C)C)c2)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H27BrN2O4S/c1-18(2)32-23-9-4-6-20(14-23)16-27-25(29)17-28(22-8-5-7-21(26)15-22)33(30,31)24-12-10-19(3)11-13-24/h4-15,18H,16-17H2,1-3H3,(H,27,29)
InChIKeyVGEJHJJSCYSQEC-UHFFFAOYSA-N
MW531.47 g/mol
LogP5.06
Rot. Bonds9

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 43894075) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID43894075
Molecular FormulaC25H27BrN2O4S
Molecular Weight531.47 g/mol
Exact Mass530.09
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(OC(C)C)c2)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H27BrN2O4S/c1-18(2)32-23-9-4-6-20(14-23)16-27-25(29)17-28(22-8-5-7-21(26)15-22)33(30,31)24-12-10-19(3)11-13-24/h4-15,18H,16-17H2,1-3H3,(H,27,29)
InChIKeyVGEJHJJSCYSQEC-UHFFFAOYSA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 43894148
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30212679
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30228554
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30214829
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 30306829
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30175478
(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009509
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306762
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 2279432
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
CID 126116858
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30306538
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30211254

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide (CID 43894075) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(OC(C)C)c2)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is VGEJHJJSCYSQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-18(2)32-23-9-4-6-20(14-23)16-27-25(29)17-28(22-8-5-7-21(26)15-22)33(30,31)24-12-10-19(3)11-13-24/h4-15,18H,16-17H2,1-3H3,(H,27,29).
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 531.47 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 43894075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).