(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

C35H27Cl2FN2O8S2 — CID 171727909

IUPAC(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)Oc3ccc(C(=O)c4ccccc4)c(F)c3)c2)cc1OC
InChIInChI=1S/C35H27Cl2FN2O8S2/c1-4-47-28-13-10-24(17-29(28)46-3)40(2)50(44,45)30-19-31(37)49-33(30)34(42)39-23-15-21(14-22(36)16-23)35(43)48-25-11-12-26(27(38)18-25)32(41)20-8-6-5-7-9-20/h5-19H,4H2,1-3H3,(H,39,42)
InChIKeyMUQCJLNAJDROCQ-UHFFFAOYSA-N
MW757.64 g/mol
LogP8.13
Rot. Bonds12

About (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 171727909) has the molecular formula C35H27Cl2FN2O8S2 and a molecular weight of 757.64 g/mol. Its IUPAC name is (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Name(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID171727909
Molecular FormulaC35H27Cl2FN2O8S2
Molecular Weight757.64 g/mol
Exact Mass756.06
IUPAC Name(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)Oc3ccc(C(=O)c4ccccc4)c(F)c3)c2)cc1OC
InChIInChI=1S/C35H27Cl2FN2O8S2/c1-4-47-28-13-10-24(17-29(28)46-3)40(2)50(44,45)30-19-31(37)49-33(30)34(42)39-23-15-21(14-22(36)16-23)35(43)48-25-11-12-26(27(38)18-25)32(41)20-8-6-5-7-9-20/h5-19H,4H2,1-3H3,(H,39,42)
InChIKeyMUQCJLNAJDROCQ-UHFFFAOYSA-N
XLogP8.13
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.64
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171728003
ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 165130274
2-hydroxyethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 176947357
3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172726
5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
CID 165130238
5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 165130279
2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
CID 176947364
methyl 3-[[3-[(3-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 177379015
N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide
CID 165130313
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)benzamide
CID 2228680
N-(3-chloro-4-methoxyphenyl)-3-[(4-chlorophenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 30849036

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 171727909) is (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)Oc3ccc(C(=O)c4ccccc4)c(F)c3)c2)cc1OC.
What is the InChIKey of (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is MUQCJLNAJDROCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl2FN2O8S2/c1-4-47-28-13-10-24(17-29(28)46-3)40(2)50(44,45)30-19-31(37)49-33(30)34(42)39-23-15-21(14-22(36)16-23)35(43)48-25-11-12-26(27(38)18-25)32(41)20-8-6-5-7-9-20/h5-19H,4H2,1-3H3,(H,39,42).
What are the key properties of (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 757.64 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 171727909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).