N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide

C31H36N4O5S — CID 69179936

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 69179936) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 69179936
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
• SMILES: CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(C(C)O)c1)C(=O)CCCC2
• InChI: InChI=1S/C31H36N4O5S/c1-5-10-29-32-26-12-7-8-13-27(37)30(26)35(29)18-22-15-16-23(25(17-22)20(3)36)24-11-6-9-14-28(24)41(38,39)34-31-19(2)21(4)40-33-31/h6,9,11,14-17,20,36H,5,7-8,10,12-13,18H2,1-4H3,(H,33,34)
• InChIKey: DFOWPVLWLVJSIR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide (CID 69179936) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide is CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(C(C)O)c1)C(=O)CCCC2.

What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?

The InChIKey is DFOWPVLWLVJSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-5-10-29-32-26-12-7-8-13-27(37)30(26)35(29)18-22-15-16-23(25(17-22)20(3)36)24-11-6-9-14-28(24)41(38,39)34-31-19(2)21(4)40-33-31/h6,9,11,14-17,20,36H,5,7-8,10,12-13,18H2,1-4H3,(H,33,34).

What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 576.72 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(1-hydroxyethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 69179936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).