(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

C26H32N2O8S2 — CID 139485423

IUPAC(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
SMILESCS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cc5ccccc5o4)CC3)C2)c1
InChIInChI=1S/C26H32N2O8S2/c1-37(30,31)23-7-4-6-22(14-23)34-18-21(29)16-27-20-15-26(35-17-20)9-11-28(12-10-26)38(32,33)25-13-19-5-2-3-8-24(19)36-25/h2-8,13-14,20-21,27,29H,9-12,15-18H2,1H3/t20?,21-/m0/s1
InChIKeyUIKIKDMMQBRBCH-LBAQZLPGSA-N
MW564.68 g/mol
LogP2.18
Rot. Bonds9

About (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (PubChem CID 139485423) has the molecular formula C26H32N2O8S2 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
PubChem CID139485423
Molecular FormulaC26H32N2O8S2
Molecular Weight564.68 g/mol
Exact Mass564.16
IUPAC Name(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
SMILESCS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cc5ccccc5o4)CC3)C2)c1
InChIInChI=1S/C26H32N2O8S2/c1-37(30,31)23-7-4-6-22(14-23)34-18-21(29)16-27-20-15-26(35-17-20)9-11-28(12-10-26)38(32,33)25-13-19-5-2-3-8-24(19)36-25/h2-8,13-14,20-21,27,29H,9-12,15-18H2,1H3/t20?,21-/m0/s1
InChIKeyUIKIKDMMQBRBCH-LBAQZLPGSA-N
XLogP2.18
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol with MolForge

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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
3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680889
1-(3-methylsulfonylphenoxy)-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509390
3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139486280
(2S)-1-[[8-(3H-benzimidazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485596
1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485690
(2S)-1-[[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139486023
3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide
CID 138680666
1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485955
(2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485518
1-ethyl-3-[[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one
CID 139485463
(2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485614

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (CID 139485423) is (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is CS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cc5ccccc5o4)CC3)C2)c1.
What is the InChIKey of (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?
The InChIKey is UIKIKDMMQBRBCH-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H32N2O8S2/c1-37(30,31)23-7-4-6-22(14-23)34-18-21(29)16-27-20-15-26(35-17-20)9-11-28(12-10-26)38(32,33)25-13-19-5-2-3-8-24(19)36-25/h2-8,13-14,20-21,27,29H,9-12,15-18H2,1H3/t20?,21-/m0/s1.
What are the key properties of (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?
(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 564.68 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139485423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).