2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide

C31H35F2N3O5S — CID 124951889

About 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide

2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 124951889) has the molecular formula C31H35F2N3O5S and a molecular weight of 599.70 g/mol. Its IUPAC name is 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
• PubChem CID: 124951889
• Molecular Formula: C31H35F2N3O5S
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.23
• IUPAC Name: 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@@]3(CCCN(CC(=O)Nc4ccc(OC(F)F)cc4)C3)OC[C@@H]2Cc2ccccc2)cc1
• InChI: InChI=1S/C31H35F2N3O5S/c1-23-8-14-28(15-9-23)42(38,39)36-22-31(40-20-26(36)18-24-6-3-2-4-7-24)16-5-17-35(21-31)19-29(37)34-25-10-12-27(13-11-25)41-30(32)33/h2-4,6-15,26,30H,5,16-22H2,1H3,(H,34,37)/t26-,31-/m0/s1
• InChIKey: DKPWISXFUKCNDO-HVNZXBJASA-N
• XLogP: 4.70
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 124951889) is 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide is Cc1ccc(S(=O)(=O)N2C[C@@]3(CCCN(CC(=O)Nc4ccc(OC(F)F)cc4)C3)OC[C@@H]2Cc2ccccc2)cc1.

What is the InChIKey of 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?

The InChIKey is DKPWISXFUKCNDO-HVNZXBJASA-N. The full InChI is InChI=1S/C31H35F2N3O5S/c1-23-8-14-28(15-9-23)42(38,39)36-22-31(40-20-26(36)18-24-6-3-2-4-7-24)16-5-17-35(21-31)19-29(37)34-25-10-12-27(13-11-25)41-30(32)33/h2-4,6-15,26,30H,5,16-22H2,1H3,(H,34,37)/t26-,31-/m0/s1.

What are the key properties of 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?

2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 599.70 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 124951889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).