2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

C30H38N2O5S2 — CID 133186317

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C30H38N2O5S2/c1-8-37-24-11-9-23(10-12-24)32(39(34,35)26-15-13-25(38-7)14-16-26)19-30(33)31-22(5)28-18-27(20(2)3)29(36-6)17-21(28)4/h9-18,20,22H,8,19H2,1-7H3,(H,31,33)
InChIKeyMUEJBMPXGVXKCY-UHFFFAOYSA-N
MW570.78 g/mol
LogP6.32
Rot. Bonds12

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 133186317) has the molecular formula C30H38N2O5S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
PubChem CID133186317
Molecular FormulaC30H38N2O5S2
Molecular Weight570.78 g/mol
Exact Mass570.22
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C30H38N2O5S2/c1-8-37-24-11-9-23(10-12-24)32(39(34,35)26-15-13-25(38-7)14-16-26)19-30(33)31-22(5)28-18-27(20(2)3)29(36-6)17-21(28)4/h9-18,20,22H,8,19H2,1-7H3,(H,31,33)
InChIKeyMUEJBMPXGVXKCY-UHFFFAOYSA-N
XLogP6.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125088231
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125084351
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186247
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92683234
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43875390
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125080822
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125084920
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125052912
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186210
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133217446
N-[1-(2,4-dimethylphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43896842

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (CID 133186317) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is CCOc1ccc(N(CC(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
The InChIKey is MUEJBMPXGVXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5S2/c1-8-37-24-11-9-23(10-12-24)32(39(34,35)26-15-13-25(38-7)14-16-26)19-30(33)31-22(5)28-18-27(20(2)3)29(36-6)17-21(28)4/h9-18,20,22H,8,19H2,1-7H3,(H,31,33).
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 570.78 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 133186317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).