3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C26H35N3O8S2 — CID 138681317

IUPAC3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CCO5)CC3)C2)c1
InChIInChI=1S/C26H35N3O8S2/c1-27-38(31,32)23-4-2-3-22(14-23)36-18-21(30)16-28-20-15-26(37-17-20)8-10-29(11-9-26)39(33,34)24-5-6-25-19(13-24)7-12-35-25/h2-6,13-14,20-21,27-28,30H,7-12,15-18H2,1H3
InChIKeyJPBQZWRFOJVJHF-UHFFFAOYSA-N
MW581.71 g/mol
LogP0.87
Rot. Bonds10

About 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681317) has the molecular formula C26H35N3O8S2 and a molecular weight of 581.71 g/mol. Its IUPAC name is 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138681317
Molecular FormulaC26H35N3O8S2
Molecular Weight581.71 g/mol
Exact Mass581.19
IUPAC Name3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CCO5)CC3)C2)c1
InChIInChI=1S/C26H35N3O8S2/c1-27-38(31,32)23-4-2-3-22(14-23)36-18-21(30)16-28-20-15-26(37-17-20)8-10-29(11-9-26)39(33,34)24-5-6-25-19(13-24)7-12-35-25/h2-6,13-14,20-21,27-28,30H,7-12,15-18H2,1H3
InChIKeyJPBQZWRFOJVJHF-UHFFFAOYSA-N
XLogP0.87
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681317) is 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CCO5)CC3)C2)c1.
What is the InChIKey of 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is JPBQZWRFOJVJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O8S2/c1-27-38(31,32)23-4-2-3-22(14-23)36-18-21(30)16-28-20-15-26(37-17-20)8-10-29(11-9-26)39(33,34)24-5-6-25-19(13-24)7-12-35-25/h2-6,13-14,20-21,27-28,30H,7-12,15-18H2,1H3.
What are the key properties of 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 581.71 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).