(3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide

C34H36FN3O3S — CID 59063712

About (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide

(3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide (PubChem CID 59063712) has the molecular formula C34H36FN3O3S and a molecular weight of 585.75 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide
• PubChem CID: 59063712
• Molecular Formula: C34H36FN3O3S
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.25
• IUPAC Name: (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4cccc(C)n4)C(=O)C[C@H](C)c4ccc(F)cc4)cc32)cc1
• InChI: InChI=1S/C34H36FN3O3S/c1-23-10-18-31(19-11-23)42(40,41)37-33-9-5-7-27-14-17-30(21-32(27)33)38(22-29-8-4-6-25(3)36-29)34(39)20-24(2)26-12-15-28(35)16-13-26/h4,6,8,10-19,21,24,33,37H,5,7,9,20,22H2,1-3H3/t24-,33+/m0/s1
• InChIKey: XJPDPMRHSOKVMY-CAQRMWTPSA-N
• XLogP: 6.92
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide?

The IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide (CID 59063712) is (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide.

What is the SMILES notation for (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide?

The canonical SMILES for (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4cccc(C)n4)C(=O)C[C@H](C)c4ccc(F)cc4)cc32)cc1.

What is the InChIKey of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide?

The InChIKey is XJPDPMRHSOKVMY-CAQRMWTPSA-N. The full InChI is InChI=1S/C34H36FN3O3S/c1-23-10-18-31(19-11-23)42(40,41)37-33-9-5-7-27-14-17-30(21-32(27)33)38(22-29-8-4-6-25(3)36-29)34(39)20-24(2)26-12-15-28(35)16-13-26/h4,6,8,10-19,21,24,33,37H,5,7,9,20,22H2,1-3H3/t24-,33+/m0/s1.

What are the key properties of (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide?

(3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide has a molecular weight of 585.75 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]butanamide is sourced from PubChem (CID 59063712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).