methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate

C38H28Cl2N6O8S2 — CID 87937985

IUPACmethyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc3ccc(/N=C(\NC#N)Nc4ccc5ccc(NS(=O)(=O)c6ccc(Cl)c(C(=O)OC)c6)cc5c4)cc3c2)ccc1Cl
InChIInChI=1S/C38H28Cl2N6O8S2/c1-53-36(47)32-19-30(11-13-34(32)39)55(49,50)45-28-9-5-22-3-7-26(15-24(22)17-28)43-38(42-21-41)44-27-8-4-23-6-10-29(18-25(23)16-27)46-56(51,52)31-12-14-35(40)33(20-31)37(48)54-2/h3-20,45-46H,1-2H3,(H2,42,43,44)
InChIKeyLQBUTXPQHCKANT-UHFFFAOYSA-N
MW831.72 g/mol
LogP7.64
Rot. Bonds10

About methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate

methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate (PubChem CID 87937985) has the molecular formula C38H28Cl2N6O8S2 and a molecular weight of 831.72 g/mol. Its IUPAC name is methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate
PubChem CID87937985
Molecular FormulaC38H28Cl2N6O8S2
Molecular Weight831.72 g/mol
Exact Mass830.08
IUPAC Namemethyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc3ccc(/N=C(\NC#N)Nc4ccc5ccc(NS(=O)(=O)c6ccc(Cl)c(C(=O)OC)c6)cc5c4)cc3c2)ccc1Cl
InChIInChI=1S/C38H28Cl2N6O8S2/c1-53-36(47)32-19-30(11-13-34(32)39)55(49,50)45-28-9-5-22-3-7-26(15-24(22)17-28)43-38(42-21-41)44-27-8-4-23-6-10-29(18-25(23)16-27)46-56(51,52)31-12-14-35(40)33(20-31)37(48)54-2/h3-20,45-46H,1-2H3,(H2,42,43,44)
InChIKeyLQBUTXPQHCKANT-UHFFFAOYSA-N
XLogP7.64
TPSA205.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.72
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid
CID 87938010
methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate
CID 87937934
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
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methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
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methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
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methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
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methyl 2-chloro-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
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(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
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ethyl 2-chloro-5-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]benzoate
CID 150284750
methyl 2-chloro-5-[(2-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 51113035
methyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 40715475
methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 46770674

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate?
The IUPAC name of 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) is methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc3ccc(/N=C(\NC#N)Nc4ccc5ccc(NS(=O)(=O)c6ccc(Cl)c(C(=O)OC)c6)cc5c4)cc3c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate?
The InChIKey is LQBUTXPQHCKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2N6O8S2/c1-53-36(47)32-19-30(11-13-34(32)39)55(49,50)45-28-9-5-22-3-7-26(15-24(22)17-28)43-38(42-21-41)44-27-8-4-23-6-10-29(18-25(23)16-27)46-56(51,52)31-12-14-35(40)33(20-31)37(48)54-2/h3-20,45-46H,1-2H3,(H2,42,43,44).
What are the key properties of methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate?
methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate has a molecular weight of 831.72 g/mol, XLogP of 7.64, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[7-[[N'-[7-[(4-chloro-3-methoxycarbonylphenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 87937985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).