(3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C22H24ClN3O3S — CID 40780778

About (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780778) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 40780778
• Molecular Formula: C22H24ClN3O3S
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.12
• IUPAC Name: (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]21
• InChI: InChI=1S/C22H24ClN3O3S/c1-25(12-13-5-3-2-4-6-13)21(29)16-11-17(27)20(28)18-19(16)26(22(30)24-18)15-9-7-14(23)8-10-15/h2-10,16-20,27-28H,11-12H2,1H3,(H,24,30)/t16-,17-,18-,19-,20+/m1/s1
• InChIKey: YGFMBWZTSLFMMR-WAPOTWQKSA-N
• XLogP: 2.17
• TPSA: 76.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.97
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780778) is (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The canonical SMILES for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]21.

What is the InChIKey of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The InChIKey is YGFMBWZTSLFMMR-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-25(12-13-5-3-2-4-6-13)21(29)16-11-17(27)20(28)18-19(16)26(22(30)24-18)15-9-7-14(23)8-10-15/h2-10,16-20,27-28H,11-12H2,1H3,(H,24,30)/t16-,17-,18-,19-,20+/m1/s1.

What are the key properties of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

(3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).