N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide

C27H31FN2O6S — CID 30249333

IUPACN-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OCC)c(OCC)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O6S/c1-4-34-23-12-10-22(11-13-23)30(37(32,33)24-14-8-21(28)9-15-24)19-27(31)29-18-20-7-16-25(35-5-2)26(17-20)36-6-3/h7-17H,4-6,18-19H2,1-3H3,(H,29,31)
InChIKeyOSSHRDXLUMMDCI-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.53
Rot. Bonds13

About N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide

N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide (PubChem CID 30249333) has the molecular formula C27H31FN2O6S and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
PubChem CID30249333
Molecular FormulaC27H31FN2O6S
Molecular Weight530.62 g/mol
Exact Mass530.19
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OCC)c(OCC)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O6S/c1-4-34-23-12-10-22(11-13-23)30(37(32,33)24-14-8-21(28)9-15-24)19-27(31)29-18-20-7-16-25(35-5-2)26(17-20)36-6-3/h7-17H,4-6,18-19H2,1-3H3,(H,29,31)
InChIKeyOSSHRDXLUMMDCI-UHFFFAOYSA-N
XLogP4.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.53
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
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43894339
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30304410
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28571064
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30212684
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyethyl)acetamide
CID 3909572
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-(2-methoxyethyl)acetamide
CID 3380289
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 43896982
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306762
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 6620763

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide (CID 30249333) is N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(OCC)c(OCC)c2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The InChIKey is OSSHRDXLUMMDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O6S/c1-4-34-23-12-10-22(11-13-23)30(37(32,33)24-14-8-21(28)9-15-24)19-27(31)29-18-20-7-16-25(35-5-2)26(17-20)36-6-3/h7-17H,4-6,18-19H2,1-3H3,(H,29,31).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide has a molecular weight of 530.62 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30249333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).