3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C29H37N3O7S3 — CID 138681221

About 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681221) has the molecular formula C29H37N3O7S3 and a molecular weight of 635.83 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681221
• Molecular Formula: C29H37N3O7S3
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.18
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5sccc5C)c4)CC3)C2)c1
• InChI: InChI=1S/C29H37N3O7S3/c1-21-9-14-40-28(21)22-5-3-8-27(15-22)42(36,37)32-12-10-29(11-13-32)17-23(19-39-29)31-18-24(33)20-38-25-6-4-7-26(16-25)41(34,35)30-2/h3-9,14-16,23-24,30-31,33H,10-13,17-20H2,1-2H3/t23?,24-/m0/s1
• InChIKey: RORMTZKEUQYAIV-CGAIIQECSA-N
• XLogP: 2.97
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681221) is 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5sccc5C)c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is RORMTZKEUQYAIV-CGAIIQECSA-N. The full InChI is InChI=1S/C29H37N3O7S3/c1-21-9-14-40-28(21)22-5-3-8-27(15-22)42(36,37)32-12-10-29(11-13-32)17-23(19-39-29)31-18-24(33)20-38-25-6-4-7-26(16-25)41(34,35)30-2/h3-9,14-16,23-24,30-31,33H,10-13,17-20H2,1-2H3/t23?,24-/m0/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 635.83 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylthiophen-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).