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

C30H25Cl3N2O8S2 — CID 171728003

IUPAC(4-acetyl-3-chlorophenyl) 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(C)=O)c(Cl)c3)c2)cc1OC
InChIInChI=1S/C30H25Cl3N2O8S2/c1-5-42-24-9-6-20(13-25(24)41-4)35(3)45(39,40)26-15-27(33)44-28(26)29(37)34-19-11-17(10-18(31)12-19)30(38)43-21-7-8-22(16(2)36)23(32)14-21/h6-15H,5H2,1-4H3,(H,34,37)
InChIKeyGJAPHGIEJYHXGH-UHFFFAOYSA-N
MW712.03 g/mol
LogP7.61
Rot. Bonds11

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

(4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 171728003) has the molecular formula C30H25Cl3N2O8S2 and a molecular weight of 712.03 g/mol. Its IUPAC name is (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Name(4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID171728003
Molecular FormulaC30H25Cl3N2O8S2
Molecular Weight712.03 g/mol
Exact Mass710.01
IUPAC Name(4-acetyl-3-chlorophenyl) 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(C)=O)c(Cl)c3)c2)cc1OC
InChIInChI=1S/C30H25Cl3N2O8S2/c1-5-42-24-9-6-20(13-25(24)41-4)35(3)45(39,40)26-15-27(33)44-28(26)29(37)34-19-11-17(10-18(31)12-19)30(38)43-21-7-8-22(16(2)36)23(32)14-21/h6-15H,5H2,1-4H3,(H,34,37)
InChIKeyGJAPHGIEJYHXGH-UHFFFAOYSA-N
XLogP7.61
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.03
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171727909
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
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
ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate
CID 176947297
N-(3-chloro-4-methoxyphenyl)-3-[(4-chlorophenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 30849036
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)benzamide
CID 2228680
methyl 3-[[3-[(3-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 177379015

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 171728003) is (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for (4-acetyl-3-chlorophenyl) 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(C)=O)c(Cl)c3)c2)cc1OC.
What is the InChIKey of (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is GJAPHGIEJYHXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3N2O8S2/c1-5-42-24-9-6-20(13-25(24)41-4)35(3)45(39,40)26-15-27(33)44-28(26)29(37)34-19-11-17(10-18(31)12-19)30(38)43-21-7-8-22(16(2)36)23(32)14-21/h6-15H,5H2,1-4H3,(H,34,37).
What are the key properties of (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
(4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 712.03 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 171728003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).