3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C25H35N5O8S2 — CID 138680912

IUPAC3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)OCCN5)CC3)C2)c1
InChIInChI=1S/C25H35N5O8S2/c1-26-39(32,33)21-4-2-3-20(11-21)37-17-19(31)14-28-18-13-25(38-16-18)5-8-30(9-6-25)40(34,35)22-12-23-24(29-15-22)27-7-10-36-23/h2-4,11-12,15,18-19,26,28,31H,5-10,13-14,16-17H2,1H3,(H,27,29)/t18-,19+/m1/s1
InChIKeyFPUVXMXMEYFAIK-MOPGFXCFSA-N
MW597.72 g/mol
LogP0.14
Rot. Bonds10

About 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680912) has the molecular formula C25H35N5O8S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680912
Molecular FormulaC25H35N5O8S2
Molecular Weight597.72 g/mol
Exact Mass597.19
IUPAC Name3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)OCCN5)CC3)C2)c1
InChIInChI=1S/C25H35N5O8S2/c1-26-39(32,33)21-4-2-3-20(11-21)37-17-19(31)14-28-18-13-25(38-16-18)5-8-30(9-6-25)40(34,35)22-12-23-24(29-15-22)27-7-10-36-23/h2-4,11-12,15,18-19,26,28,31H,5-10,13-14,16-17H2,1H3,(H,27,29)/t18-,19+/m1/s1
InChIKeyFPUVXMXMEYFAIK-MOPGFXCFSA-N
XLogP0.14
TPSA168.42 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[2-hydroxy-3-[[8-(1H-pyrazolo[3,4-b]pyridin-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 155355443
3-[(2S)-2-hydroxy-3-[[(3R)-8-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681555
3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681376
3-[(2S)-2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681241
3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681317
3-[(2S)-2-hydroxy-3-[[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 175065239
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
3-[2-hydroxy-3-[[8-(3-pyridin-3-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681341
3-[2-hydroxy-3-[[8-[(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680685
3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680579
3-[(2S)-3-[[(3R)-8-[(3-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680787

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680912) is 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-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(c4)OCCN5)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is FPUVXMXMEYFAIK-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H35N5O8S2/c1-26-39(32,33)21-4-2-3-20(11-21)37-17-19(31)14-28-18-13-25(38-16-18)5-8-30(9-6-25)40(34,35)22-12-23-24(29-15-22)27-7-10-36-23/h2-4,11-12,15,18-19,26,28,31H,5-10,13-14,16-17H2,1H3,(H,27,29)/t18-,19+/m1/s1.
What are the key properties of 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 597.72 g/mol, XLogP of 0.14, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[[(3R)-8-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).