3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C33H42F2N4O7S2 — CID 138680535

IUPAC3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]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)c4cccc(-c5ccc(CNCC(F)F)cc5)c4)CC3)C2)c1
InChIInChI=1S/C33H42F2N4O7S2/c1-36-47(41,42)30-6-3-5-29(17-30)45-23-28(40)20-38-27-18-33(46-22-27)12-14-39(15-13-33)48(43,44)31-7-2-4-26(16-31)25-10-8-24(9-11-25)19-37-21-32(34)35/h2-11,16-17,27-28,32,36-38,40H,12-15,18-23H2,1H3/t27?,28-/m0/s1
InChIKeyWTGSJNWMVMFKQR-CPRJBALCSA-N
MW708.85 g/mol
LogP2.96
Rot. Bonds15

About 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680535) has the molecular formula C33H42F2N4O7S2 and a molecular weight of 708.85 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680535
Molecular FormulaC33H42F2N4O7S2
Molecular Weight708.85 g/mol
Exact Mass708.25
IUPAC Name3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]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)c4cccc(-c5ccc(CNCC(F)F)cc5)c4)CC3)C2)c1
InChIInChI=1S/C33H42F2N4O7S2/c1-36-47(41,42)30-6-3-5-29(17-30)45-23-28(40)20-38-27-18-33(46-22-27)12-14-39(15-13-33)48(43,44)31-7-2-4-26(16-31)25-10-8-24(9-11-25)19-37-21-32(34)35/h2-11,16-17,27-28,32,36-38,40H,12-15,18-23H2,1H3/t27?,28-/m0/s1
InChIKeyWTGSJNWMVMFKQR-CPRJBALCSA-N
XLogP2.96
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.85
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680535) is 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]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-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]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)c4cccc(-c5ccc(CNCC(F)F)cc5)c4)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is WTGSJNWMVMFKQR-CPRJBALCSA-N. The full InChI is InChI=1S/C33H42F2N4O7S2/c1-36-47(41,42)30-6-3-5-29(17-30)45-23-28(40)20-38-27-18-33(46-22-27)12-14-39(15-13-33)48(43,44)31-7-2-4-26(16-31)25-10-8-24(9-11-25)19-37-21-32(34)35/h2-11,16-17,27-28,32,36-38,40H,12-15,18-23H2,1H3/t27?,28-/m0/s1.
What are the key properties of 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 708.85 g/mol, XLogP of 2.96, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[[8-[3-[4-[(2,2-difluoroethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).