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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(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
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5sccc5C)c4)CC3)C2)c1
InChIInChI=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
InChIKeyRORMTZKEUQYAIV-CGAIIQECSA-N
MW635.83 g/mol
LogP2.97
Rot. Bonds11

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 Name3-[(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 CID138681221
Molecular FormulaC29H37N3O7S3
Molecular Weight635.83 g/mol
Exact Mass635.18
IUPAC Name3-[(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
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5sccc5C)c4)CC3)C2)c1
InChIInChI=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
InChIKeyRORMTZKEUQYAIV-CGAIIQECSA-N
XLogP2.97
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.83
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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