tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C39H39Cl2N3O5S — CID 59177529

About tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177529) has the molecular formula C39H39Cl2N3O5S and a molecular weight of 732.73 g/mol. Its IUPAC name is tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177529
• Molecular Formula: C39H39Cl2N3O5S
• Molecular Weight: 732.73 g/mol
• Exact Mass: 731.20
• IUPAC Name: tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2cccc(-c3ccccc3)c2)C(NS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C39H39Cl2N3O5S/c1-39(2,3)49-38(46)43-24-32(37(45)44(30-20-21-30)23-29-16-11-19-33(40)36(29)41)35(28-15-10-14-27(22-28)26-12-6-4-7-13-26)34(25-43)42-50(47,48)31-17-8-5-9-18-31/h4-19,22,30,34,42H,20-21,23-25H2,1-3H3
• InChIKey: GNQBSUDSZTVNLT-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.73
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177529) is tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2cccc(-c3ccccc3)c2)C(NS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is GNQBSUDSZTVNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N3O5S/c1-39(2,3)49-38(46)43-24-32(37(45)44(30-20-21-30)23-29-16-11-19-33(40)36(29)41)35(28-15-10-14-27(22-28)26-12-6-4-7-13-26)34(25-43)42-50(47,48)31-17-8-5-9-18-31/h4-19,22,30,34,42H,20-21,23-25H2,1-3H3.

What are the key properties of tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 732.73 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(benzenesulfonamido)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).