3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C27H38N4O8S2 — CID 138680856

About 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138680856) has the molecular formula C27H38N4O8S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680856
• Molecular Formula: C27H38N4O8S2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.21
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)N(C)CCO5)CC3)C2)c1
• InChI: InChI=1S/C27H38N4O8S2/c1-28-40(33,34)23-5-3-4-22(14-23)38-19-21(32)17-29-20-16-27(39-18-20)8-10-31(11-9-27)41(35,36)24-6-7-26-25(15-24)30(2)12-13-37-26/h3-7,14-15,20-21,28-29,32H,8-13,16-19H2,1-2H3/t20-,21+/m1/s1
• InChIKey: HSECDKPDPOEKDY-RTWAWAEBSA-N
• XLogP: 0.76
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138680856) is 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-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-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)N(C)CCO5)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is HSECDKPDPOEKDY-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H38N4O8S2/c1-28-40(33,34)23-5-3-4-22(14-23)38-19-21(32)17-29-20-16-27(39-18-20)8-10-31(11-9-27)41(35,36)24-6-7-26-25(15-24)30(2)12-13-37-26/h3-7,14-15,20-21,28-29,32H,8-13,16-19H2,1-2H3/t20-,21+/m1/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 610.76 g/mol, XLogP of 0.76, 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-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).