5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid

C36H24Cl2N6O8S2 — CID 87938010

IUPAC5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid
SMILESN#CN/C(=N\c1ccc2ccc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2c1
InChIInChI=1S/C36H24Cl2N6O8S2/c37-32-11-9-28(17-30(32)34(45)46)53(49,50)43-26-7-3-20-1-5-24(13-22(20)15-26)41-36(40-19-39)42-25-6-2-21-4-8-27(16-23(21)14-25)44-54(51,52)29-10-12-33(38)31(18-29)35(47)48/h1-18,43-44H,(H,45,46)(H,47,48)(H2,40,41,42)
InChIKeyBDCLXYRSZYPUAX-UHFFFAOYSA-N
MW803.66 g/mol
LogP7.47
Rot. Bonds10

About 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid

5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid (PubChem CID 87938010) has the molecular formula C36H24Cl2N6O8S2 and a molecular weight of 803.66 g/mol. Its IUPAC name is 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid
PubChem CID87938010
Molecular FormulaC36H24Cl2N6O8S2
Molecular Weight803.66 g/mol
Exact Mass802.05
IUPAC Name5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid
SMILESN#CN/C(=N\c1ccc2ccc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2c1
InChIInChI=1S/C36H24Cl2N6O8S2/c37-32-11-9-28(17-30(32)34(45)46)53(49,50)43-26-7-3-20-1-5-24(13-22(20)15-26)41-36(40-19-39)42-25-6-2-21-4-8-27(16-23(21)14-25)44-54(51,52)29-10-12-33(38)31(18-29)35(47)48/h1-18,43-44H,(H,45,46)(H,47,48)(H2,40,41,42)
InChIKeyBDCLXYRSZYPUAX-UHFFFAOYSA-N
XLogP7.47
TPSA227.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.66
LogP ≤ 57.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid with MolForge

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Related Compounds

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
2-chloro-5-(cyanosulfamoyl)benzoic acid
CID 79193576
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
2-chloro-5-[(2-cyanophenyl)sulfamoyl]benzoic acid
CID 110757054
2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
CID 25331541
methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate
CID 87937934
2-chloro-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 51118457
5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid
CID 58937205
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-chloro-5-[[2-[(4-chlorophenyl)carbamoyl]phenyl]sulfamoyl]benzoic acid
CID 10205135
2-chloro-5-(sulfoamino)benzoic acid
CID 169095231
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid (CID 87938010) is 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid is N#CN/C(=N\c1ccc2ccc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2c1.
What is the InChIKey of 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid?
The InChIKey is BDCLXYRSZYPUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2N6O8S2/c37-32-11-9-28(17-30(32)34(45)46)53(49,50)43-26-7-3-20-1-5-24(13-22(20)15-26)41-36(40-19-39)42-25-6-2-21-4-8-27(16-23(21)14-25)44-54(51,52)29-10-12-33(38)31(18-29)35(47)48/h1-18,43-44H,(H,45,46)(H,47,48)(H2,40,41,42).
What are the key properties of 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid?
5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid has a molecular weight of 803.66 g/mol, XLogP of 7.47, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 87938010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).