3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

C36H37Cl2N3O4S — CID 10952513

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 10952513) has the molecular formula C36H37Cl2N3O4S and a molecular weight of 678.68 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
• PubChem CID: 10952513
• Molecular Formula: C36H37Cl2N3O4S
• Molecular Weight: 678.68 g/mol
• Exact Mass: 677.19
• IUPAC Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
• SMILES: COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C36H37Cl2N3O4S/c1-40(36(43)34-30-7-5-4-6-25(30)18-27(21-39)35(34)45-2)22-26(24-8-11-31(37)32(38)19-24)14-17-41-15-12-23(13-16-41)29-10-9-28(42)20-33(29)46(3)44/h4-11,18-20,23,26,42H,12-17,22H2,1-3H3/t26-,46?/m1/s1
• InChIKey: SNSNHGOUWRDCTI-HMCYNBTRSA-N
• XLogP: 7.60
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 10952513) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

The InChIKey is SNSNHGOUWRDCTI-HMCYNBTRSA-N. The full InChI is InChI=1S/C36H37Cl2N3O4S/c1-40(36(43)34-30-7-5-4-6-25(30)18-27(21-39)35(34)45-2)22-26(24-8-11-31(37)32(38)19-24)14-17-41-15-12-23(13-16-41)29-10-9-28(42)20-33(29)46(3)44/h4-11,18-20,23,26,42H,12-17,22H2,1-3H3/t26-,46?/m1/s1.

What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 678.68 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10952513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).