2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide

C18H14Cl4N4O2S — CID 50997779

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide
SMILESO=C(CSc1nc2ccccc2n1C(=O)NCC(Cl)(Cl)Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl4N4O2S/c19-11-5-7-12(8-6-11)24-15(27)9-29-17-25-13-3-1-2-4-14(13)26(17)16(28)23-10-18(20,21)22/h1-8H,9-10H2,(H,23,28)(H,24,27)
InChIKeyAPMCOPHPWBWAST-UHFFFAOYSA-N
MW492.22 g/mol
LogP5.35
Rot. Bonds5

About 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide (PubChem CID 50997779) has the molecular formula C18H14Cl4N4O2S and a molecular weight of 492.22 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide
PubChem CID50997779
Molecular FormulaC18H14Cl4N4O2S
Molecular Weight492.22 g/mol
Exact Mass489.96
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide
SMILESO=C(CSc1nc2ccccc2n1C(=O)NCC(Cl)(Cl)Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl4N4O2S/c19-11-5-7-12(8-6-11)24-15(27)9-29-17-25-13-3-1-2-4-14(13)26(17)16(28)23-10-18(20,21)22/h1-8H,9-10H2,(H,23,28)(H,24,27)
InChIKeyAPMCOPHPWBWAST-UHFFFAOYSA-N
XLogP5.35
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.22
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 7147360
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2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4284823
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
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CID 890803
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CID 1354657
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CID 7171467
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-iodophenyl)acetamide
CID 18279761
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
N-(3,4-difluorophenyl)-2-(1-propylbenzimidazol-2-yl)sulfanylacetamide
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N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742
2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
CID 3620741

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide (CID 50997779) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide is O=C(CSc1nc2ccccc2n1C(=O)NCC(Cl)(Cl)Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide?
The InChIKey is APMCOPHPWBWAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4N4O2S/c19-11-5-7-12(8-6-11)24-15(27)9-29-17-25-13-3-1-2-4-14(13)26(17)16(28)23-10-18(20,21)22/h1-8H,9-10H2,(H,23,28)(H,24,27).
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide has a molecular weight of 492.22 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 50997779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).