4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

C14H12ClN5O5S3 — CID 150642088

IUPAC4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESNc1c(S(N)(=O)=O)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12ClN5O5S3/c15-7-2-1-6(5-10(7)28(18,24)25)13(21)20-8-3-4-9(27(17,22)23)11(16)12(8)19-14(20)26/h1-5H,16H2,(H,19,26)(H2,17,22,23)(H2,18,24,25)
InChIKeyJACWODDGHDZJMC-UHFFFAOYSA-N
MW461.93 g/mol
LogP0.92
Rot. Bonds3

About 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (PubChem CID 150642088) has the molecular formula C14H12ClN5O5S3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
PubChem CID150642088
Molecular FormulaC14H12ClN5O5S3
Molecular Weight461.93 g/mol
Exact Mass460.97
IUPAC Name4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESNc1c(S(N)(=O)=O)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12ClN5O5S3/c15-7-2-1-6(5-10(7)28(18,24)25)13(21)20-8-3-4-9(27(17,22)23)11(16)12(8)19-14(20)26/h1-5H,16H2,(H,19,26)(H2,17,22,23)(H2,18,24,25)
InChIKeyJACWODDGHDZJMC-UHFFFAOYSA-N
XLogP0.92
TPSA184.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (CID 150642088) is 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is Nc1c(S(N)(=O)=O)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The InChIKey is JACWODDGHDZJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O5S3/c15-7-2-1-6(5-10(7)28(18,24)25)13(21)20-8-3-4-9(27(17,22)23)11(16)12(8)19-14(20)26/h1-5H,16H2,(H,19,26)(H2,17,22,23)(H2,18,24,25).
What are the key properties of 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide has a molecular weight of 461.93 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 150642088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).