(3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide

C33H34ClN3O3S — CID 142111220

About (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide

(3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide (PubChem CID 142111220) has the molecular formula C33H34ClN3O3S and a molecular weight of 588.17 g/mol. Its IUPAC name is (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide
• PubChem CID: 142111220
• Molecular Formula: C33H34ClN3O3S
• Molecular Weight: 588.17 g/mol
• Exact Mass: 587.20
• IUPAC Name: (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide
• SMILES: Cc1cccc(CN(C(=O)C[C@@H](C)c2ccccc2)c2ccc3c(c2)[C@H](NS(=O)(=O)c2cccc(Cl)c2)CCC3)n1
• InChI: InChI=1S/C33H34ClN3O3S/c1-23(25-10-4-3-5-11-25)19-33(38)37(22-28-14-6-9-24(2)35-28)29-18-17-26-12-7-16-32(31(26)21-29)36-41(39,40)30-15-8-13-27(34)20-30/h3-6,8-11,13-15,17-18,20-21,23,32,36H,7,12,16,19,22H2,1-2H3/t23-,32-/m1/s1
• InChIKey: GXWLLVLFNUNYFR-JIYROHSKSA-N
• XLogP: 7.13
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.17
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide?

The IUPAC name of (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide (CID 142111220) is (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide.

What is the SMILES notation for (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide?

The canonical SMILES for (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide is Cc1cccc(CN(C(=O)C[C@@H](C)c2ccccc2)c2ccc3c(c2)[C@H](NS(=O)(=O)c2cccc(Cl)c2)CCC3)n1.

What is the InChIKey of (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide?

The InChIKey is GXWLLVLFNUNYFR-JIYROHSKSA-N. The full InChI is InChI=1S/C33H34ClN3O3S/c1-23(25-10-4-3-5-11-25)19-33(38)37(22-28-14-6-9-24(2)35-28)29-18-17-26-12-7-16-32(31(26)21-29)36-41(39,40)30-15-8-13-27(34)20-30/h3-6,8-11,13-15,17-18,20-21,23,32,36H,7,12,16,19,22H2,1-2H3/t23-,32-/m1/s1.

What are the key properties of (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide?

(3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide has a molecular weight of 588.17 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 142111220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).