2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide

C25H27BrN2O5S — CID 43916325

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
SMILESCCOc1cccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C25H27BrN2O5S/c1-4-33-21-7-5-6-19(14-21)16-27-25(29)17-28(20-10-8-18(2)9-11-20)34(30,31)22-12-13-24(32-3)23(26)15-22/h5-15H,4,16-17H2,1-3H3,(H,27,29)
InChIKeyRWPGRAMWZRIMPU-UHFFFAOYSA-N
MW547.47 g/mol
LogP4.68
Rot. Bonds10

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide (PubChem CID 43916325) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
PubChem CID43916325
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
SMILESCCOc1cccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C25H27BrN2O5S/c1-4-33-21-7-5-6-19(14-21)16-27-25(29)17-28(20-10-8-18(2)9-11-20)34(30,31)22-12-13-24(32-3)23(26)15-22/h5-15H,4,16-17H2,1-3H3,(H,27,29)
InChIKeyRWPGRAMWZRIMPU-UHFFFAOYSA-N
XLogP4.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306762
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30307385
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43896948
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43908509
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30304403
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306359
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132698498
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607715

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide (CID 43916325) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide is CCOc1cccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide?
The InChIKey is RWPGRAMWZRIMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-4-33-21-7-5-6-19(14-21)16-27-25(29)17-28(20-10-8-18(2)9-11-20)34(30,31)22-12-13-24(32-3)23(26)15-22/h5-15H,4,16-17H2,1-3H3,(H,27,29).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide has a molecular weight of 547.47 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 43916325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).