3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C24H31F2N3O7S2 — CID 138680620

IUPAC3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2)c1
InChIInChI=1S/C24H31F2N3O7S2/c1-27-37(31,32)20-5-2-4-19(12-20)35-16-18(30)14-28-17-13-24(36-15-17)8-10-29(11-9-24)38(33,34)23-21(25)6-3-7-22(23)26/h2-7,12,17-18,27-28,30H,8-11,13-16H2,1H3/t17?,18-/m0/s1
InChIKeyAXAOYZSAMDZYNK-ZVAWYAOSSA-N
MW575.66 g/mol
LogP1.21
Rot. Bonds10

About 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680620) has the molecular formula C24H31F2N3O7S2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680620
Molecular FormulaC24H31F2N3O7S2
Molecular Weight575.66 g/mol
Exact Mass575.16
IUPAC Name3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2)c1
InChIInChI=1S/C24H31F2N3O7S2/c1-27-37(31,32)20-5-2-4-19(12-20)35-16-18(30)14-28-17-13-24(36-15-17)8-10-29(11-9-24)38(33,34)23-21(25)6-3-7-22(23)26/h2-7,12,17-18,27-28,30H,8-11,13-16H2,1H3/t17?,18-/m0/s1
InChIKeyAXAOYZSAMDZYNK-ZVAWYAOSSA-N
XLogP1.21
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680620) is 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is AXAOYZSAMDZYNK-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H31F2N3O7S2/c1-27-37(31,32)20-5-2-4-19(12-20)35-16-18(30)14-28-17-13-24(36-15-17)8-10-29(11-9-24)38(33,34)23-21(25)6-3-7-22(23)26/h2-7,12,17-18,27-28,30H,8-11,13-16H2,1H3/t17?,18-/m0/s1.
What are the key properties of 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 575.66 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[[8-(2,6-difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).