[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate

C32H40N4O9S2 — CID 138681399

IUPAC[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC(=O)OC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CN)cc5)c4)CC3)C2)c1
InChIInChI=1S/C32H40N4O9S2/c1-34-46(39,40)29-6-3-5-27(17-29)43-21-26(37)20-35-31(38)45-28-18-32(44-22-28)12-14-36(15-13-32)47(41,42)30-7-2-4-25(16-30)24-10-8-23(19-33)9-11-24/h2-11,16-17,26,28,34,37H,12-15,18-22,33H2,1H3,(H,35,38)
InChIKeyGSXKYKIVWLJJQE-UHFFFAOYSA-N
MW688.83 g/mol
LogP2.20
Rot. Bonds12

About [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate

[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate (PubChem CID 138681399) has the molecular formula C32H40N4O9S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Name[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate
PubChem CID138681399
Molecular FormulaC32H40N4O9S2
Molecular Weight688.83 g/mol
Exact Mass688.22
IUPAC Name[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC(=O)OC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CN)cc5)c4)CC3)C2)c1
InChIInChI=1S/C32H40N4O9S2/c1-34-46(39,40)29-6-3-5-27(17-29)43-21-26(37)20-35-31(38)45-28-18-32(44-22-28)12-14-36(15-13-32)47(41,42)30-7-2-4-25(16-30)24-10-8-23(19-33)9-11-24/h2-11,16-17,26,28,34,37H,12-15,18-22,33H2,1H3,(H,35,38)
InChIKeyGSXKYKIVWLJJQE-UHFFFAOYSA-N
XLogP2.20
TPSA186.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?
The IUPAC name of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate (CID 138681399) is [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate.
What is the SMILES notation for [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?
The canonical SMILES for [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate is CNS(=O)(=O)c1cccc(OCC(O)CNC(=O)OC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CN)cc5)c4)CC3)C2)c1.
What is the InChIKey of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?
The InChIKey is GSXKYKIVWLJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O9S2/c1-34-46(39,40)29-6-3-5-27(17-29)43-21-26(37)20-35-31(38)45-28-18-32(44-22-28)12-14-36(15-13-32)47(41,42)30-7-2-4-25(16-30)24-10-8-23(19-33)9-11-24/h2-11,16-17,26,28,34,37H,12-15,18-22,33H2,1H3,(H,35,38).
What are the key properties of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?
[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate has a molecular weight of 688.83 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 138681399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).