2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide

C30H31BrN2O4S — CID 43896945

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCC(C)Cc2cccc3ccccc23)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C30H31BrN2O4S/c1-21-11-13-25(14-12-21)33(38(35,36)26-15-16-29(37-3)28(31)18-26)20-30(34)32-19-22(2)17-24-9-6-8-23-7-4-5-10-27(23)24/h4-16,18,22H,17,19-20H2,1-3H3,(H,32,34)
InChIKeyJEIQSWJYHIXKAH-UHFFFAOYSA-N
MW595.56 g/mol
LogP6.11
Rot. Bonds10

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide (PubChem CID 43896945) has the molecular formula C30H31BrN2O4S and a molecular weight of 595.56 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
PubChem CID43896945
Molecular FormulaC30H31BrN2O4S
Molecular Weight595.56 g/mol
Exact Mass594.12
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCC(C)Cc2cccc3ccccc23)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C30H31BrN2O4S/c1-21-11-13-25(14-12-21)33(38(35,36)26-15-16-29(37-3)28(31)18-26)20-30(34)32-19-22(2)17-24-9-6-8-23-7-4-5-10-27(23)24/h4-16,18,22H,17,19-20H2,1-3H3,(H,32,34)
InChIKeyJEIQSWJYHIXKAH-UHFFFAOYSA-N
XLogP6.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43895020
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 43896911
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 43879200
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43892591
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 43916325
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126118457
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43898348
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345060

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide (CID 43896945) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCC(C)Cc2cccc3ccccc23)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?
The InChIKey is JEIQSWJYHIXKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O4S/c1-21-11-13-25(14-12-21)33(38(35,36)26-15-16-29(37-3)28(31)18-26)20-30(34)32-19-22(2)17-24-9-6-8-23-7-4-5-10-27(23)24/h4-16,18,22H,17,19-20H2,1-3H3,(H,32,34).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide has a molecular weight of 595.56 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide is sourced from PubChem (CID 43896945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).