methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate

C16H13ClN4O5S2 — CID 19858110

IUPACmethyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H13ClN4O5S2/c1-26-15(23)9-3-5-12-11(6-9)19-16(27)21(12)20-14(22)8-2-4-10(17)13(7-8)28(18,24)25/h2-7H,1H3,(H,19,27)(H,20,22)(H2,18,24,25)
InChIKeyRBSRUZPWBKEUOR-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.17
Rot. Bonds4

About methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate

methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate (PubChem CID 19858110) has the molecular formula C16H13ClN4O5S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate
PubChem CID19858110
Molecular FormulaC16H13ClN4O5S2
Molecular Weight440.89 g/mol
Exact Mass440.00
IUPAC Namemethyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H13ClN4O5S2/c1-26-15(23)9-3-5-12-11(6-9)19-16(27)21(12)20-14(22)8-2-4-10(17)13(7-8)28(18,24)25/h2-7H,1H3,(H,19,27)(H,20,22)(H2,18,24,25)
InChIKeyRBSRUZPWBKEUOR-UHFFFAOYSA-N
XLogP2.17
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4'-Chloro-3'-sulfamoylbenzoyl)amino-5-methoxycarbonylbenzimidazolone
CID 19858119
1-(4'-Chloro-3'-sulfamoylbenzoyl)amino-5-carboxybenzimidazole-2-thione
CID 19858129
N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide
CID 19858136
1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate
CID 19858161
1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 19858165
methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate
CID 54533401
2-amino-4-methoxycarbonyl-N-(4'-chloro-3'-sulfamoylbenzoyl)phenylhydrazine
CID 86743845
methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate
CID 150150661
methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate
CID 150537577
Methyl 3-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 32364187
Methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55515076
Methyl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55516493

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate (CID 19858110) is methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The InChIKey is RBSRUZPWBKEUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S2/c1-26-15(23)9-3-5-12-11(6-9)19-16(27)21(12)20-14(22)8-2-4-10(17)13(7-8)28(18,24)25/h2-7H,1H3,(H,19,27)(H,20,22)(H2,18,24,25).
What are the key properties of methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate has a molecular weight of 440.89 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 19858110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).