3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C27H39N5O8S2 — CID 138681900

About 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681900) has the molecular formula C27H39N5O8S2 and a molecular weight of 625.77 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-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-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681900
• Molecular Formula: C27H39N5O8S2
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.22
• IUPAC Name: 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4C)N(C)CCO5)CC3)C2)c1
• InChI: InChI=1S/C27H39N5O8S2/c1-19-24(16-30-26-25(19)31(3)11-12-38-26)42(36,37)32-9-7-27(8-10-32)14-20(17-40-27)29-15-21(33)18-39-22-5-4-6-23(13-22)41(34,35)28-2/h4-6,13,16,20-21,28-29,33H,7-12,14-15,17-18H2,1-3H3/t20-,21+/m1/s1
• InChIKey: LEHUZRXWIOCQQO-RTWAWAEBSA-N
• XLogP: 0.47
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-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-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681900) is 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-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-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-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-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4C)N(C)CCO5)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is LEHUZRXWIOCQQO-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H39N5O8S2/c1-19-24(16-30-26-25(19)31(3)11-12-38-26)42(36,37)32-9-7-27(8-10-32)14-20(17-40-27)29-15-21(33)18-39-22-5-4-6-23(13-22)41(34,35)28-2/h4-6,13,16,20-21,28-29,33H,7-12,14-15,17-18H2,1-3H3/t20-,21+/m1/s1.

What are the key properties of 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 625.77 g/mol, XLogP of 0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).