Skip to content

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

C22H33N5O7S2 — CID 138681088

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

IUPAC3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)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)c4ccn(C)n4)CC3)C2)c1
InChIInChI=1S/C22H33N5O7S2/c1-23-35(29,30)20-5-3-4-19(12-20)33-16-18(28)14-24-17-13-22(34-15-17)7-10-27(11-8-22)36(31,32)21-6-9-26(2)25-21/h3-6,9,12,17-18,23-24,28H,7-8,10-11,13-16H2,1-2H3/t17?,18-/m0/s1
InChIKeyCOVQPIDMEDPFPW-ZVAWYAOSSA-N
MW543.67 g/mol
LogP-0.33
Rot. Bonds10

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

3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681088) has the molecular formula C22H33N5O7S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
PubChem CID138681088
Molecular FormulaC22H33N5O7S2
Molecular Weight543.67 g/mol
Exact Mass543.18
IUPAC Name3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)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)c4ccn(C)n4)CC3)C2)c1
InChIInChI=1S/C22H33N5O7S2/c1-23-35(29,30)20-5-3-4-19(12-20)33-16-18(28)14-24-17-13-22(34-15-17)7-10-27(11-8-22)36(31,32)21-6-9-26(2)25-21/h3-6,9,12,17-18,23-24,28H,7-8,10-11,13-16H2,1-2H3/t17?,18-/m0/s1
InChIKeyCOVQPIDMEDPFPW-ZVAWYAOSSA-N
XLogP-0.33
TPSA152.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681088) is 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)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)c4ccn(C)n4)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The InChIKey is COVQPIDMEDPFPW-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H33N5O7S2/c1-23-35(29,30)20-5-3-4-19(12-20)33-16-18(28)14-24-17-13-22(34-15-17)7-10-27(11-8-22)36(31,32)21-6-9-26(2)25-21/h3-6,9,12,17-18,23-24,28H,7-8,10-11,13-16H2,1-2H3/t17?,18-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 543.67 g/mol, XLogP of -0.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.