N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide

C23H20N4O6S2 — CID 4118782

IUPACN-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1CNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O6S2/c1-33-21-12-5-2-7-16(21)14-24-22(28)15-34-23-25-19-10-3-4-11-20(19)26(23)35(31,32)18-9-6-8-17(13-18)27(29)30/h2-13H,14-15H2,1H3,(H,24,28)
InChIKeyHTCSAXNOLCMRLV-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.60
Rot. Bonds9

About N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide

N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide (PubChem CID 4118782) has the molecular formula C23H20N4O6S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide
PubChem CID4118782
Molecular FormulaC23H20N4O6S2
Molecular Weight512.57 g/mol
Exact Mass512.08
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1CNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O6S2/c1-33-21-12-5-2-7-16(21)14-24-22(28)15-34-23-25-19-10-3-4-11-20(19)26(23)35(31,32)18-9-6-8-17(13-18)27(29)30/h2-13H,14-15H2,1H3,(H,24,28)
InChIKeyHTCSAXNOLCMRLV-UHFFFAOYSA-N
XLogP3.60
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
CID 3342614
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1107731
N-(5-chloro-2-methoxyphenyl)-2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide
CID 4302126
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-N-(4-methoxy-2-methylphenyl)acetamide
CID 39929865
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 26816808
N-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 42983279
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4099669
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 33248390
2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 120699103

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide (CID 4118782) is N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide is COc1ccccc1CNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is HTCSAXNOLCMRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S2/c1-33-21-12-5-2-7-16(21)14-24-22(28)15-34-23-25-19-10-3-4-11-20(19)26(23)35(31,32)18-9-6-8-17(13-18)27(29)30/h2-13H,14-15H2,1H3,(H,24,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide?
N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 512.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4118782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).