(2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

C29H38N4O7S2 — CID 139485614

About (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

(2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (PubChem CID 139485614) has the molecular formula C29H38N4O7S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• PubChem CID: 139485614
• Molecular Formula: C29H38N4O7S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.22
• IUPAC Name: (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• SMILES: CCn1cc(-c2cccc(S(=O)(=O)N3CCC4(CC3)CC(NC[C@H](O)COc3cccc(S(C)(=O)=O)c3)CO4)c2)cn1
• InChI: InChI=1S/C29H38N4O7S2/c1-3-32-19-23(17-31-32)22-6-4-9-28(14-22)42(37,38)33-12-10-29(11-13-33)16-24(20-40-29)30-18-25(34)21-39-26-7-5-8-27(15-26)41(2,35)36/h4-9,14-15,17,19,24-25,30,34H,3,10-13,16,18,20-21H2,1-2H3/t24?,25-/m0/s1
• InChIKey: PKOFIAGLYLIQTR-BBMPLOMVSA-N
• XLogP: 2.32
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (CID 139485614) is (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is CCn1cc(-c2cccc(S(=O)(=O)N3CCC4(CC3)CC(NC[C@H](O)COc3cccc(S(C)(=O)=O)c3)CO4)c2)cn1.

What is the InChIKey of (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The InChIKey is PKOFIAGLYLIQTR-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H38N4O7S2/c1-3-32-19-23(17-31-32)22-6-4-9-28(14-22)42(37,38)33-12-10-29(11-13-33)16-24(20-40-29)30-18-25(34)21-39-26-7-5-8-27(15-26)41(2,35)36/h4-9,14-15,17,19,24-25,30,34H,3,10-13,16,18,20-21H2,1-2H3/t24?,25-/m0/s1.

What are the key properties of (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

(2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 618.78 g/mol, XLogP of 2.32, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139485614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).