4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide

C15H10ClF3N4O3S2 — CID 19858113

IUPAC4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(F)(F)F)ccc32)ccc1Cl
InChIInChI=1S/C15H10ClF3N4O3S2/c16-9-3-1-7(5-12(9)28(20,25)26)13(24)22-23-11-4-2-8(15(17,18)19)6-10(11)21-14(23)27/h1-6H,(H,21,27)(H,22,24)(H2,20,25,26)
InChIKeyTTZVYGXLXMQIMD-UHFFFAOYSA-N
MW450.85 g/mol
LogP3.40
Rot. Bonds3

About 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide

4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide (PubChem CID 19858113) has the molecular formula C15H10ClF3N4O3S2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide
PubChem CID19858113
Molecular FormulaC15H10ClF3N4O3S2
Molecular Weight450.85 g/mol
Exact Mass449.98
IUPAC Name4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(F)(F)F)ccc32)ccc1Cl
InChIInChI=1S/C15H10ClF3N4O3S2/c16-9-3-1-7(5-12(9)28(20,25)26)13(24)22-23-11-4-2-8(15(17,18)19)6-10(11)21-14(23)27/h1-6H,(H,21,27)(H,22,24)(H2,20,25,26)
InChIKeyTTZVYGXLXMQIMD-UHFFFAOYSA-N
XLogP3.40
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide?
The IUPAC name of 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide (CID 19858113) is 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide.
What is the SMILES notation for 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide?
The canonical SMILES for 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide is NS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(F)(F)F)ccc32)ccc1Cl.
What is the InChIKey of 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide?
The InChIKey is TTZVYGXLXMQIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O3S2/c16-9-3-1-7(5-12(9)28(20,25)26)13(24)22-23-11-4-2-8(15(17,18)19)6-10(11)21-14(23)27/h1-6H,(H,21,27)(H,22,24)(H2,20,25,26).
What are the key properties of 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide?
4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide has a molecular weight of 450.85 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide is sourced from PubChem (CID 19858113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).