(3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide

C32H35FN4O3S — CID 59063726

About (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide

(3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (PubChem CID 59063726) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
• PubChem CID: 59063726
• Molecular Formula: C32H35FN4O3S
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.24
• IUPAC Name: (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
• SMILES: Cc1cccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccc(F)cc4)cc32)c1
• InChI: InChI=1S/C32H35FN4O3S/c1-22-6-4-8-28(18-22)41(39,40)35-30-9-5-7-25-12-15-27(20-29(25)30)37(21-31-34-16-17-36(31)3)32(38)19-23(2)24-10-13-26(33)14-11-24/h4,6,8,10-18,20,23,30,35H,5,7,9,19,21H2,1-3H3/t23-,30-/m0/s1
• InChIKey: FQZDRDMEJBMIPD-JHOBJCJYSA-N
• XLogP: 5.95
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

The IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (CID 59063726) is (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.

What is the SMILES notation for (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

The canonical SMILES for (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is Cc1cccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccc(F)cc4)cc32)c1.

What is the InChIKey of (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

The InChIKey is FQZDRDMEJBMIPD-JHOBJCJYSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-22-6-4-8-28(18-22)41(39,40)35-30-9-5-7-25-12-15-27(20-29(25)30)37(21-31-34-16-17-36(31)3)32(38)19-23(2)24-10-13-26(33)14-11-24/h4,6,8,10-18,20,23,30,35H,5,7,9,19,21H2,1-3H3/t23-,30-/m0/s1.

What are the key properties of (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

(3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide has a molecular weight of 574.72 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is sourced from PubChem (CID 59063726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).