1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea

C28H39N5O4S — CID 21428026

About 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea

1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea (PubChem CID 21428026) has the molecular formula C28H39N5O4S and a molecular weight of 541.72 g/mol. Its IUPAC name is 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea
• PubChem CID: 21428026
• Molecular Formula: C28H39N5O4S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.27
• IUPAC Name: 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea
• SMILES: CCCC1CCCC(c2c(CCNC(=O)Nc3ccc(S(=O)(=O)N=[N+]=[N-])cc3)ccc(O)c2C(C)(C)C)C1
• InChI: InChI=1S/C28H39N5O4S/c1-5-7-19-8-6-9-21(18-19)25-20(10-15-24(34)26(25)28(2,3)4)16-17-30-27(35)31-22-11-13-23(14-12-22)38(36,37)33-32-29/h10-15,19,21,34H,5-9,16-18H2,1-4H3,(H2,30,31,35)
• InChIKey: RBBJSXNTGWRMSQ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 144.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea?

The IUPAC name of 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea (CID 21428026) is 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea.

What is the SMILES notation for 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea?

The canonical SMILES for 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea is CCCC1CCCC(c2c(CCNC(=O)Nc3ccc(S(=O)(=O)N=[N+]=[N-])cc3)ccc(O)c2C(C)(C)C)C1.

What is the InChIKey of 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea?

The InChIKey is RBBJSXNTGWRMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4S/c1-5-7-19-8-6-9-21(18-19)25-20(10-15-24(34)26(25)28(2,3)4)16-17-30-27(35)31-22-11-13-23(14-12-22)38(36,37)33-32-29/h10-15,19,21,34H,5-9,16-18H2,1-4H3,(H2,30,31,35).

What are the key properties of 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea?

1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea has a molecular weight of 541.72 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea is sourced from PubChem (CID 21428026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).