2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

C27H31ClN2O6S — CID 43896982

IUPAC2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OC(C)C)c(OC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O6S/c1-5-35-23-11-9-22(10-12-23)30(37(32,33)24-13-7-21(28)8-14-24)18-27(31)29-17-20-6-15-25(36-19(2)3)26(16-20)34-4/h6-16,19H,5,17-18H2,1-4H3,(H,29,31)
InChIKeyCDFXBKPHYYZRJR-UHFFFAOYSA-N
MW547.07 g/mol
LogP5.05
Rot. Bonds12

About 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 43896982) has the molecular formula C27H31ClN2O6S and a molecular weight of 547.07 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID43896982
Molecular FormulaC27H31ClN2O6S
Molecular Weight547.07 g/mol
Exact Mass546.16
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OC(C)C)c(OC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O6S/c1-5-35-23-11-9-22(10-12-23)30(37(32,33)24-13-7-21(28)8-14-24)18-27(31)29-17-20-6-15-25(36-19(2)3)26(16-20)34-4/h6-16,19H,5,17-18H2,1-4H3,(H,29,31)
InChIKeyCDFXBKPHYYZRJR-UHFFFAOYSA-N
XLogP5.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.07
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 99952343
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28571064
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30304410
2-[N-(benzenesulfonyl)anilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30174005
N-[(4-chlorophenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 1311358
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 43892856
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30202889
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 1129567
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30202029
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30203960

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (CID 43896982) is 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(OC(C)C)c(OC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is CDFXBKPHYYZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O6S/c1-5-35-23-11-9-22(10-12-23)30(37(32,33)24-13-7-21(28)8-14-24)18-27(31)29-17-20-6-15-25(36-19(2)3)26(16-20)34-4/h6-16,19H,5,17-18H2,1-4H3,(H,29,31).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 547.07 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 43896982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).