3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C29H38N4O8S2 — CID 138680747

About 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680747) has the molecular formula C29H38N4O8S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680747
• Molecular Formula: C29H38N4O8S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.21
• IUPAC Name: 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(=O)(=O)NC)c2)CO3)c(=O)c2ccccc21
• InChI: InChI=1S/C29H38N4O8S2/c1-3-32-18-27(28(35)25-9-4-5-10-26(25)32)43(38,39)33-13-11-29(12-14-33)16-21(19-41-29)31-17-22(34)20-40-23-7-6-8-24(15-23)42(36,37)30-2/h4-10,15,18,21-22,30-31,34H,3,11-14,16-17,19-20H2,1-2H3/t21-,22+/m1/s1
• InChIKey: XAALJYOZYIVLLY-YADHBBJMSA-N
• XLogP: 1.27
• TPSA: 156.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680747) is 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(=O)(=O)NC)c2)CO3)c(=O)c2ccccc21.

What is the InChIKey of 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is XAALJYOZYIVLLY-YADHBBJMSA-N. The full InChI is InChI=1S/C29H38N4O8S2/c1-3-32-18-27(28(35)25-9-4-5-10-26(25)32)43(38,39)33-13-11-29(12-14-33)16-21(19-41-29)31-17-22(34)20-40-23-7-6-8-24(15-23)42(36,37)30-2/h4-10,15,18,21-22,30-31,34H,3,11-14,16-17,19-20H2,1-2H3/t21-,22+/m1/s1.

What are the key properties of 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 634.78 g/mol, XLogP of 1.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).