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

C26H34ClN5O7S2 — CID 138680787

IUPAC3-[(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
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5[nH]c(C)c(Cl)c5c4)CC3)C2)c1
InChIInChI=1S/C26H34ClN5O7S2/c1-17-24(27)23-11-22(14-30-25(23)31-17)41(36,37)32-8-6-26(7-9-32)12-18(15-39-26)29-13-19(33)16-38-20-4-3-5-21(10-20)40(34,35)28-2/h3-5,10-11,14,18-19,28-29,33H,6-9,12-13,15-16H2,1-2H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyGYGPYMFLQMJZAH-MOPGFXCFSA-N
MW628.17 g/mol
LogP1.77
Rot. Bonds10

About 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

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 (PubChem CID 138680787) has the molecular formula C26H34ClN5O7S2 and a molecular weight of 628.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID138680787
Molecular FormulaC26H34ClN5O7S2
Molecular Weight628.17 g/mol
Exact Mass627.16
IUPAC Name3-[(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
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5[nH]c(C)c(Cl)c5c4)CC3)C2)c1
InChIInChI=1S/C26H34ClN5O7S2/c1-17-24(27)23-11-22(14-30-25(23)31-17)41(36,37)32-8-6-26(7-9-32)12-18(15-39-26)29-13-19(33)16-38-20-4-3-5-21(10-20)40(34,35)28-2/h3-5,10-11,14,18-19,28-29,33H,6-9,12-13,15-16H2,1-2H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyGYGPYMFLQMJZAH-MOPGFXCFSA-N
XLogP1.77
TPSA162.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.17
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5[nH]c(C)c(Cl)c5c4)CC3)C2)c1.
What is the InChIKey of 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?
The InChIKey is GYGPYMFLQMJZAH-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H34ClN5O7S2/c1-17-24(27)23-11-22(14-30-25(23)31-17)41(36,37)32-8-6-26(7-9-32)12-18(15-39-26)29-13-19(33)16-38-20-4-3-5-21(10-20)40(34,35)28-2/h3-5,10-11,14,18-19,28-29,33H,6-9,12-13,15-16H2,1-2H3,(H,30,31)/t18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 628.17 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138680787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).