3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C28H41N5O8S2 — CID 138681819

About 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681819) has the molecular formula C28H41N5O8S2 and a molecular weight of 639.80 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681819
• Molecular Formula: C28H41N5O8S2
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.24
• IUPAC Name: 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)N(C)CC(C)(C)O5)CC3)C2)c1
• InChI: InChI=1S/C28H41N5O8S2/c1-27(2)19-32(4)25-13-24(16-31-26(25)41-27)43(37,38)33-10-8-28(9-11-33)14-20(17-40-28)30-15-21(34)18-39-22-6-5-7-23(12-22)42(35,36)29-3/h5-7,12-13,16,20-21,29-30,34H,8-11,14-15,17-19H2,1-4H3/t20-,21?/m1/s1
• InChIKey: XJSSJGTUYRCDOI-VQCQRNETSA-N
• XLogP: 0.94
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681819) is 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)N(C)CC(C)(C)O5)CC3)C2)c1.

What is the InChIKey of 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is XJSSJGTUYRCDOI-VQCQRNETSA-N. The full InChI is InChI=1S/C28H41N5O8S2/c1-27(2)19-32(4)25-13-24(16-31-26(25)41-27)43(37,38)33-10-8-28(9-11-33)14-20(17-40-28)30-15-21(34)18-39-22-6-5-7-23(12-22)42(35,36)29-3/h5-7,12-13,16,20-21,29-30,34H,8-11,14-15,17-19H2,1-4H3/t20-,21?/m1/s1.

What are the key properties of 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 639.80 g/mol, XLogP of 0.94, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).