N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide

C24H41N3O4S — CID 68643576

About N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide

N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide (PubChem CID 68643576) has the molecular formula C24H41N3O4S and a molecular weight of 467.68 g/mol. Its IUPAC name is N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide
• PubChem CID: 68643576
• Molecular Formula: C24H41N3O4S
• Molecular Weight: 467.68 g/mol
• Exact Mass: 467.28
• IUPAC Name: N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)N(C)CC2CCC[C@H](CN(C)C)C2)c(C)c1
• InChI: InChI=1S/C24H41N3O4S/c1-18-13-22(31-7)14-19(2)24(18)32(29,30)27(6)12-11-23(28)26(5)17-21-10-8-9-20(15-21)16-25(3)4/h13-14,20-21H,8-12,15-17H2,1-7H3/t20-,21?/m0/s1
• InChIKey: RPUPGLGNMCKCIT-BGERDNNASA-N
• XLogP: 3.15
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.68
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide?

The IUPAC name of N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide (CID 68643576) is N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide.

What is the SMILES notation for N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide?

The canonical SMILES for N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)N(C)CC2CCC[C@H](CN(C)C)C2)c(C)c1.

What is the InChIKey of N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide?

The InChIKey is RPUPGLGNMCKCIT-BGERDNNASA-N. The full InChI is InChI=1S/C24H41N3O4S/c1-18-13-22(31-7)14-19(2)24(18)32(29,30)27(6)12-11-23(28)26(5)17-21-10-8-9-20(15-21)16-25(3)4/h13-14,20-21H,8-12,15-17H2,1-7H3/t20-,21?/m0/s1.

What are the key properties of N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide?

N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide has a molecular weight of 467.68 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 68643576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).