3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C26H34ClN5O7S2 — CID 138681175

IUPAC3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5c(c4)c(Cl)cn5C)CC3)C2)c1
InChIInChI=1S/C26H34ClN5O7S2/c1-28-40(34,35)21-5-3-4-20(10-21)38-17-19(33)13-29-18-12-26(39-16-18)6-8-32(9-7-26)41(36,37)22-11-23-24(27)15-31(2)25(23)30-14-22/h3-5,10-11,14-15,18-19,28-29,33H,6-9,12-13,16-17H2,1-2H3
InChIKeyJQDAHYICIZJLLX-UHFFFAOYSA-N
MW628.17 g/mol
LogP1.48
Rot. Bonds10

About 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681175) has the molecular formula C26H34ClN5O7S2 and a molecular weight of 628.17 g/mol. Its IUPAC name is 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138681175
Molecular FormulaC26H34ClN5O7S2
Molecular Weight628.17 g/mol
Exact Mass627.16
IUPAC Name3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5c(c4)c(Cl)cn5C)CC3)C2)c1
InChIInChI=1S/C26H34ClN5O7S2/c1-28-40(34,35)21-5-3-4-20(10-21)38-17-19(33)13-29-18-12-26(39-16-18)6-8-32(9-7-26)41(36,37)22-11-23-24(27)15-31(2)25(23)30-14-22/h3-5,10-11,14-15,18-19,28-29,33H,6-9,12-13,16-17H2,1-2H3
InChIKeyJQDAHYICIZJLLX-UHFFFAOYSA-N
XLogP1.48
TPSA152.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.17
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

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)-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
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-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680677
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)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
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-[[(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
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-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680588
3-[3-[[8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680589

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681175) is 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5c(c4)c(Cl)cn5C)CC3)C2)c1.
What is the InChIKey of 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is JQDAHYICIZJLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O7S2/c1-28-40(34,35)21-5-3-4-20(10-21)38-17-19(33)13-29-18-12-26(39-16-18)6-8-32(9-7-26)41(36,37)22-11-23-24(27)15-31(2)25(23)30-14-22/h3-5,10-11,14-15,18-19,28-29,33H,6-9,12-13,16-17H2,1-2H3.
What are the key properties of 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 628.17 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).