N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide

C31H37N3O4S — CID 122650946

About N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide

N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide (PubChem CID 122650946) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide
• PubChem CID: 122650946
• Molecular Formula: C31H37N3O4S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCCCN3[C@H](O)[C@@H](c4ccc(-c5cccc(C)c5C)cc4)[C@@H]3C2)c(C)c1
• InChI: InChI=1S/C31H37N3O4S/c1-20-8-7-9-27(22(20)3)24-10-12-25(13-11-24)30-28-19-33(16-5-6-17-34(28)31(30)36)39(37,38)29-15-14-26(18-21(29)2)32-23(4)35/h7-15,18,28,30-31,36H,5-6,16-17,19H2,1-4H3,(H,32,35)/t28-,30-,31+/m0/s1
• InChIKey: XKIGFFZNDXVMEZ-LHGWWSMPSA-N
• XLogP: 4.81
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide?

The IUPAC name of N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide (CID 122650946) is N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide.

What is the SMILES notation for N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide?

The canonical SMILES for N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCCCN3[C@H](O)[C@@H](c4ccc(-c5cccc(C)c5C)cc4)[C@@H]3C2)c(C)c1.

What is the InChIKey of N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide?

The InChIKey is XKIGFFZNDXVMEZ-LHGWWSMPSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-20-8-7-9-27(22(20)3)24-10-12-25(13-11-24)30-28-19-33(16-5-6-17-34(28)31(30)36)39(37,38)29-15-14-26(18-21(29)2)32-23(4)35/h7-15,18,28,30-31,36H,5-6,16-17,19H2,1-4H3,(H,32,35)/t28-,30-,31+/m0/s1.

What are the key properties of N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide?

N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide has a molecular weight of 547.72 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(8R,9S,10R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-hydroxy-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-3-methylphenyl]acetamide is sourced from PubChem (CID 122650946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).