3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide

C32H45N3O4S — CID 11498157

About 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide

3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide (PubChem CID 11498157) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
• PubChem CID: 11498157
• Molecular Formula: C32H45N3O4S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.31
• IUPAC Name: 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCC(N)=O)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1
• InChI: InChI=1S/C32H45N3O4S/c1-23(2)32(37)28-9-8-26-15-19-34(20-16-27(26)22-28)18-14-25-6-10-29(11-7-25)35(21-17-31(33)36)40(38,39)30-12-4-24(3)5-13-30/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21H2,1-3H3,(H2,33,36)
• InChIKey: MWHLLJOBNRQCCJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?

The IUPAC name of 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide (CID 11498157) is 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide.

What is the SMILES notation for 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?

The canonical SMILES for 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CCC(N)=O)C2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.

What is the InChIKey of 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?

The InChIKey is MWHLLJOBNRQCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-23(2)32(37)28-9-8-26-15-19-34(20-16-27(26)22-28)18-14-25-6-10-29(11-7-25)35(21-17-31(33)36)40(38,39)30-12-4-24(3)5-13-30/h4-5,8-9,12-13,22-23,25,29H,6-7,10-11,14-21H2,1-3H3,(H2,33,36).

What are the key properties of 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?

3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide has a molecular weight of 567.80 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide is sourced from PubChem (CID 11498157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).