2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide

C26H29BrN2O5S — CID 43908509

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(C(C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C26H29BrN2O5S/c1-5-34-22-12-8-20(9-13-22)19(3)28-26(30)17-29(21-10-6-18(2)7-11-21)35(31,32)23-14-15-25(33-4)24(27)16-23/h6-16,19H,5,17H2,1-4H3,(H,28,30)
InChIKeyATACAXKJHRHIMP-UHFFFAOYSA-N
MW561.50 g/mol
LogP5.24
Rot. Bonds10

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide (PubChem CID 43908509) has the molecular formula C26H29BrN2O5S and a molecular weight of 561.50 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
PubChem CID43908509
Molecular FormulaC26H29BrN2O5S
Molecular Weight561.50 g/mol
Exact Mass560.10
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(C(C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C26H29BrN2O5S/c1-5-34-22-12-8-20(9-13-22)19(3)28-26(30)17-29(21-10-6-18(2)7-11-21)35(31,32)23-14-15-25(33-4)24(27)16-23/h6-16,19H,5,17H2,1-4H3,(H,28,30)
InChIKeyATACAXKJHRHIMP-UHFFFAOYSA-N
XLogP5.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28633772
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46763712
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 43902340
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125052912
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902515
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631808

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide (CID 43908509) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide is CCOc1ccc(C(C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide?
The InChIKey is ATACAXKJHRHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O5S/c1-5-34-22-12-8-20(9-13-22)19(3)28-26(30)17-29(21-10-6-18(2)7-11-21)35(31,32)23-14-15-25(33-4)24(27)16-23/h6-16,19H,5,17H2,1-4H3,(H,28,30).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide has a molecular weight of 561.50 g/mol, XLogP of 5.24, 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-[1-(4-ethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43908509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).