ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

C25H28N2O7S2 — CID 165130266

IUPACethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C25H28N2O7S2/c1-5-32-20-12-11-19(16-21(20)33-6-2)27(4)36(30,31)22-13-14-35-23(22)24(28)26-18-10-8-9-17(15-18)25(29)34-7-3/h8-16H,5-7H2,1-4H3,(H,26,28)
InChIKeyJTFDBBMDPBCILH-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.80
Rot. Bonds11

About ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 165130266) has the molecular formula C25H28N2O7S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID165130266
Molecular FormulaC25H28N2O7S2
Molecular Weight532.64 g/mol
Exact Mass532.13
IUPAC Nameethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C25H28N2O7S2/c1-5-32-20-12-11-19(16-21(20)33-6-2)27(4)36(30,31)22-13-14-35-23(22)24(28)26-18-10-8-9-17(15-18)25(29)34-7-3/h8-16H,5-7H2,1-4H3,(H,26,28)
InChIKeyJTFDBBMDPBCILH-UHFFFAOYSA-N
XLogP4.80
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-{[(thien-2-ylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 15989583
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2596476
4-Methyl-3-(4-morpholinylsulfonyl)benzoic acid [3-[[oxo(thiophen-2-yl)methyl]amino]phenyl] ester
CID 1217129
N-(2H,3H-benzo[e]1,4-dioxin-6-yl){4-[(diethylamino)sulfonyl]phenyl}carboxamide
CID 1270439
4,5-Dimethoxy-2-[({4-[(methylanilino)sulfonyl]-2-thienyl}carbonyl)amino]benzoic acid
CID 1819958
N-(4-Ethoxyphenyl)-4-(thiophene-2-sulfonamido)benzamide
CID 15996641
4-[[4-[(3-Methoxyphenyl)carbamoyl]cyclohexyl]methylsulfamoyl]thiophene-2-carboxamide
CID 16025151
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,5-dimethyl-4-propylthiophene-2-carboxamide
CID 24980421
5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44532957
N-(3-methoxyphenyl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 5213850
N-(3,4-dimethoxyphenyl)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 1276602
N-(3,4-Dimethoxyphenyl)-4-[3-(thiophene-2-sulfonyl)propanamido]benzamide
CID 15988740

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 165130266) is ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1.
What is the InChIKey of ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is JTFDBBMDPBCILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S2/c1-5-32-20-12-11-19(16-21(20)33-6-2)27(4)36(30,31)22-13-14-35-23(22)24(28)26-18-10-8-9-17(15-18)25(29)34-7-3/h8-16H,5-7H2,1-4H3,(H,26,28).
What are the key properties of ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 532.64 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 165130266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).