N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide

C18H14Cl4N4O2S — CID 7147360

IUPACN-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESO=CN[C@@H](n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C18H14Cl4N4O2S/c19-11-5-7-12(8-6-11)24-15(28)9-29-17-25-13-3-1-2-4-14(13)26(17)16(23-10-27)18(20,21)22/h1-8,10,16H,9H2,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyYWOZPQXUGGOFAL-INIZCTEOSA-N
MW492.22 g/mol
LogP5.04
Rot. Bonds7

About N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide

N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 7147360) has the molecular formula C18H14Cl4N4O2S and a molecular weight of 492.22 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID7147360
Molecular FormulaC18H14Cl4N4O2S
Molecular Weight492.22 g/mol
Exact Mass489.96
IUPAC NameN-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESO=CN[C@@H](n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C18H14Cl4N4O2S/c19-11-5-7-12(8-6-11)24-15(28)9-29-17-25-13-3-1-2-4-14(13)26(17)16(23-10-27)18(20,21)22/h1-8,10,16H,9H2,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyYWOZPQXUGGOFAL-INIZCTEOSA-N
XLogP5.04
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.22
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(2,2,2-trichloroethyl)benzimidazole-1-carboxamide
CID 50997779
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CID 46731944
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
1-(4-chlorophenyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
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CID 5201964
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CID 890803
N-(3,4-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171467
N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide
CID 1345726
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-iodophenyl)acetamide
CID 18279761
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171496
2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4284823

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide (CID 7147360) is N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide is O=CN[C@@H](n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2ccccc21)C(Cl)(Cl)Cl.
What is the InChIKey of N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is YWOZPQXUGGOFAL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14Cl4N4O2S/c19-11-5-7-12(8-6-11)24-15(28)9-29-17-25-13-3-1-2-4-14(13)26(17)16(23-10-27)18(20,21)22/h1-8,10,16H,9H2,(H,23,27)(H,24,28)/t16-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 492.22 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[1-[(1S)-2,2,2-trichloro-1-formamidoethyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 7147360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).