4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one

C30H35Cl2N3O4S — CID 123731286

About 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one

4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one (PubChem CID 123731286) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one
• PubChem CID: 123731286
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one
• SMILES: Cn1ccnc1CC1OC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-30(2,3)40(37,38)18-24(19-8-9-19)35-27(20-10-12-22(31)13-11-20)28(21-6-5-7-23(32)16-21)39-25(29(35)36)17-26-33-14-15-34(26)4/h5-7,10-16,19,24-25,27-28H,8-9,17-18H2,1-4H3
• InChIKey: JNDOHYUVGYAIAT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one?

The IUPAC name of 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one (CID 123731286) is 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one.

What is the SMILES notation for 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one?

The canonical SMILES for 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one is Cn1ccnc1CC1OC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O.

What is the InChIKey of 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one?

The InChIKey is JNDOHYUVGYAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-30(2,3)40(37,38)18-24(19-8-9-19)35-27(20-10-12-22(31)13-11-20)28(21-6-5-7-23(32)16-21)39-25(29(35)36)17-26-33-14-15-34(26)4/h5-7,10-16,19,24-25,27-28H,8-9,17-18H2,1-4H3.

What are the key properties of 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one?

4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one has a molecular weight of 604.60 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one is sourced from PubChem (CID 123731286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).