methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate

C37H29ClN4O8S3 — CID 87937934

IUPACmethyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3ccc(NC(=S)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(Cl)c(C(=O)OC)c6)cc5c4)cc3c2)cc1
InChIInChI=1S/C37H29ClN4O8S3/c1-49-35(43)24-5-9-27(10-6-24)41-52(45,46)31-14-7-22-3-11-28(17-25(22)19-31)39-37(51)40-29-12-4-23-8-15-32(20-26(23)18-29)53(47,48)42-30-13-16-34(38)33(21-30)36(44)50-2/h3-21,41-42H,1-2H3,(H2,39,40,51)
InChIKeyXQFAHUZJAVTNNU-UHFFFAOYSA-N
MW789.31 g/mol
LogP7.63
Rot. Bonds10

About methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate

methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate (PubChem CID 87937934) has the molecular formula C37H29ClN4O8S3 and a molecular weight of 789.31 g/mol. Its IUPAC name is methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate
PubChem CID87937934
Molecular FormulaC37H29ClN4O8S3
Molecular Weight789.31 g/mol
Exact Mass788.08
IUPAC Namemethyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3ccc(NC(=S)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(Cl)c(C(=O)OC)c6)cc5c4)cc3c2)cc1
InChIInChI=1S/C37H29ClN4O8S3/c1-49-35(43)24-5-9-27(10-6-24)41-52(45,46)31-14-7-22-3-11-28(17-25(22)19-31)39-37(51)40-29-12-4-23-8-15-32(20-26(23)18-29)53(47,48)42-30-13-16-34(38)33(21-30)36(44)50-2/h3-21,41-42H,1-2H3,(H2,39,40,51)
InChIKeyXQFAHUZJAVTNNU-UHFFFAOYSA-N
XLogP7.63
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.31
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-chloro-5-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 92681606
methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate
CID 87937985
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 1090640
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
methyl 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 26487204
methyl 4-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 43000828
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 46770674
methyl 2-chloro-5-[(2-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 51113035
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate (CID 87937934) is methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc3ccc(NC(=S)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(Cl)c(C(=O)OC)c6)cc5c4)cc3c2)cc1.
What is the InChIKey of methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate?
The InChIKey is XQFAHUZJAVTNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN4O8S3/c1-49-35(43)24-5-9-27(10-6-24)41-52(45,46)31-14-7-22-3-11-28(17-25(22)19-31)39-37(51)40-29-12-4-23-8-15-32(20-26(23)18-29)53(47,48)42-30-13-16-34(38)33(21-30)36(44)50-2/h3-21,41-42H,1-2H3,(H2,39,40,51).
What are the key properties of methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate?
methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate has a molecular weight of 789.31 g/mol, XLogP of 7.63, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 87937934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).