1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea

C32H48N4O4S — CID 87136449

About 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea

1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea (PubChem CID 87136449) has the molecular formula C32H48N4O4S and a molecular weight of 584.83 g/mol. Its IUPAC name is 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea
• PubChem CID: 87136449
• Molecular Formula: C32H48N4O4S
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.34
• IUPAC Name: 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NC2CCC(CN3CCCC3c3ccccc3)CC2)c(C)c1C
• InChI: InChI=1S/C32H48N4O4S/c1-23-21-30(40-5)24(2)25(3)31(23)41(38,39)35(4)19-10-18-33-32(37)34-28-16-14-26(15-17-28)22-36-20-9-13-29(36)27-11-7-6-8-12-27/h6-8,11-12,21,26,28-29H,9-10,13-20,22H2,1-5H3,(H2,33,34,37)
• InChIKey: GGOLVPGMTBINKW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea?

The IUPAC name of 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea (CID 87136449) is 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea.

What is the SMILES notation for 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea?

The canonical SMILES for 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea is COc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)NC2CCC(CN3CCCC3c3ccccc3)CC2)c(C)c1C.

What is the InChIKey of 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea?

The InChIKey is GGOLVPGMTBINKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O4S/c1-23-21-30(40-5)24(2)25(3)31(23)41(38,39)35(4)19-10-18-33-32(37)34-28-16-14-26(15-17-28)22-36-20-9-13-29(36)27-11-7-6-8-12-27/h6-8,11-12,21,26,28-29H,9-10,13-20,22H2,1-5H3,(H2,33,34,37).

What are the key properties of 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea?

1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea has a molecular weight of 584.83 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]-3-[4-[(2-phenylpyrrolidin-1-yl)methyl]cyclohexyl]urea is sourced from PubChem (CID 87136449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).