3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C27H34N4O7S2 — CID 138681376

IUPAC3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
InChIInChI=1S/C27H34N4O7S2/c1-28-39(33,34)24-7-4-6-23(14-24)37-19-22(32)16-29-21-15-27(38-18-21)9-11-31(12-10-27)40(35,36)25-13-20-5-2-3-8-26(20)30-17-25/h2-8,13-14,17,21-22,28-29,32H,9-12,15-16,18-19H2,1H3/t21-,22?/m0/s1
InChIKeyCDYFTZFQRRPVDF-HMTLIYDFSA-N
MW590.72 g/mol
LogP1.48
Rot. Bonds10

About 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681376) has the molecular formula C27H34N4O7S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
PubChem CID138681376
Molecular FormulaC27H34N4O7S2
Molecular Weight590.72 g/mol
Exact Mass590.19
IUPAC Name3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
InChIInChI=1S/C27H34N4O7S2/c1-28-39(33,34)24-7-4-6-23(14-24)37-19-22(32)16-29-21-15-27(38-18-21)9-11-31(12-10-27)40(35,36)25-13-20-5-2-3-8-26(20)30-17-25/h2-8,13-14,17,21-22,28-29,32H,9-12,15-16,18-19H2,1H3/t21-,22?/m0/s1
InChIKeyCDYFTZFQRRPVDF-HMTLIYDFSA-N
XLogP1.48
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509383
(2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139486222
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-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide
CID 139485931
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
1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
CID 139486135
ethyl 2-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonyl-2-methylpropanoate
CID 139486279
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-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681472
[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid
CID 138681501
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681376) is 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-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)c4cnc5ccccc5c4)CC3)C2)c1.
What is the InChIKey of 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The InChIKey is CDYFTZFQRRPVDF-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H34N4O7S2/c1-28-39(33,34)24-7-4-6-23(14-24)37-19-22(32)16-29-21-15-27(38-18-21)9-11-31(12-10-27)40(35,36)25-13-20-5-2-3-8-26(20)30-17-25/h2-8,13-14,17,21-22,28-29,32H,9-12,15-16,18-19H2,1H3/t21-,22?/m0/s1.
What are the key properties of 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 590.72 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).