3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C25H34FN3O7S2 — CID 138680643

IUPAC3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)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)c4cc(C)ccc4F)CC3)C2)c1
InChIInChI=1S/C25H34FN3O7S2/c1-18-6-7-23(26)24(12-18)38(33,34)29-10-8-25(9-11-29)14-19(16-36-25)28-15-20(30)17-35-21-4-3-5-22(13-21)37(31,32)27-2/h3-7,12-13,19-20,27-28,30H,8-11,14-17H2,1-2H3/t19-,20+/m1/s1
InChIKeyUZNRXVANVOFREO-UXHICEINSA-N
MW571.69 g/mol
LogP1.38
Rot. Bonds10

About 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680643) has the molecular formula C25H34FN3O7S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680643
Molecular FormulaC25H34FN3O7S2
Molecular Weight571.69 g/mol
Exact Mass571.18
IUPAC Name3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)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)c4cc(C)ccc4F)CC3)C2)c1
InChIInChI=1S/C25H34FN3O7S2/c1-18-6-7-23(26)24(12-18)38(33,34)29-10-8-25(9-11-29)14-19(16-36-25)28-15-20(30)17-35-21-4-3-5-22(13-21)37(31,32)27-2/h3-7,12-13,19-20,27-28,30H,8-11,14-17H2,1-2H3/t19-,20+/m1/s1
InChIKeyUZNRXVANVOFREO-UXHICEINSA-N
XLogP1.38
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680643) is 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)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-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)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)c4cc(C)ccc4F)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is UZNRXVANVOFREO-UXHICEINSA-N. The full InChI is InChI=1S/C25H34FN3O7S2/c1-18-6-7-23(26)24(12-18)38(33,34)29-10-8-25(9-11-29)14-19(16-36-25)28-15-20(30)17-35-21-4-3-5-22(13-21)37(31,32)27-2/h3-7,12-13,19-20,27-28,30H,8-11,14-17H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 571.69 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[[(3R)-8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).