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

C30H34N4O5S — CID 10166561

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 10166561) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 10166561
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
• SMILES: CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CO)c1)C(=O)CCCC2
• InChI: InChI=1S/C30H34N4O5S/c1-4-9-28-31-25-11-6-7-12-26(36)29(25)34(28)17-21-14-15-23(22(16-21)18-35)24-10-5-8-13-27(24)40(37,38)33-30-19(2)20(3)32-39-30/h5,8,10,13-16,33,35H,4,6-7,9,11-12,17-18H2,1-3H3
• InChIKey: JBRKIZWDQQOPCK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide (CID 10166561) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide is CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CO)c1)C(=O)CCCC2.

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

The InChIKey is JBRKIZWDQQOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-4-9-28-31-25-11-6-7-12-26(36)29(25)34(28)17-21-14-15-23(22(16-21)18-35)24-10-5-8-13-27(24)40(37,38)33-30-19(2)20(3)32-39-30/h5,8,10,13-16,33,35H,4,6-7,9,11-12,17-18H2,1-3H3.

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 562.69 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10166561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).