1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C24H31ClN4O4S — CID 140926115

About 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140926115) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 140926115
• Molecular Formula: C24H31ClN4O4S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.18
• IUPAC Name: 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC(O)(C3CCCC(Cl)C3)CC2)cc1
• InChI: InChI=1S/C24H31ClN4O4S/c25-20-5-1-4-19(15-20)24(31)10-13-29(14-11-24)34(32,33)22-8-6-21(7-9-22)28-23(30)27-17-18-3-2-12-26-16-18/h2-3,6-9,12,16,19-20,31H,1,4-5,10-11,13-15,17H2,(H2,27,28,30)
• InChIKey: MBUXKUDBCNCETL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 140926115) is 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC(O)(C3CCCC(Cl)C3)CC2)cc1.

What is the InChIKey of 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is MBUXKUDBCNCETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S/c25-20-5-1-4-19(15-20)24(31)10-13-29(14-11-24)34(32,33)22-8-6-21(7-9-22)28-23(30)27-17-18-3-2-12-26-16-18/h2-3,6-9,12,16,19-20,31H,1,4-5,10-11,13-15,17H2,(H2,27,28,30).

What are the key properties of 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 507.06 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140926115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).