2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C27H32N2O7S2 — CID 43898908

IUPAC2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H32N2O7S2/c1-6-36-23-10-8-7-9-22(23)29(38(31,32)21-13-11-20(37-5)12-14-21)18-26(30)28-17-19-15-24(33-2)27(35-4)25(16-19)34-3/h7-16H,6,17-18H2,1-5H3,(H,28,30)
InChIKeyKAUVXWSTGRBLLK-UHFFFAOYSA-N
MW560.69 g/mol
LogP4.34
Rot. Bonds13

About 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 43898908) has the molecular formula C27H32N2O7S2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID43898908
Molecular FormulaC27H32N2O7S2
Molecular Weight560.69 g/mol
Exact Mass560.17
IUPAC Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H32N2O7S2/c1-6-36-23-10-8-7-9-22(23)29(38(31,32)21-13-11-20(37-5)12-14-21)18-26(30)28-17-19-15-24(33-2)27(35-4)25(16-19)34-3/h7-16H,6,17-18H2,1-5H3,(H,28,30)
InChIKeyKAUVXWSTGRBLLK-UHFFFAOYSA-N
XLogP4.34
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53280258
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2969185
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 46769210
N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100695196
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 53280241
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 53280090
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2232080
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30202889
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30250186
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898957

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 43898908) is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is CCOc1ccccc1N(CC(=O)NCc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is KAUVXWSTGRBLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S2/c1-6-36-23-10-8-7-9-22(23)29(38(31,32)21-13-11-20(37-5)12-14-21)18-26(30)28-17-19-15-24(33-2)27(35-4)25(16-19)34-3/h7-16H,6,17-18H2,1-5H3,(H,28,30).
What are the key properties of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 560.69 g/mol, XLogP of 4.34, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 43898908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).