1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane

C33H41NO6S — CID 158674886

IUPAC1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane
SMILESC.Cc1ccc(CC(=O)C2(C)CC2)cc1-c1ccc(S(=O)(=O)N2CCCCC2CO)cc1.c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO4S.C7H6O2.CH4/c1-18-6-7-19(16-24(28)25(2)12-13-25)15-23(18)20-8-10-22(11-9-20)31(29,30)26-14-4-3-5-21(26)17-27;1-2-4-7-6(3-1)8-5-9-7;/h6-11,15,21,27H,3-5,12-14,16-17H2,1-2H3;1-4H,5H2;1H4
InChIKeyIEJUPOLAWHONCX-UHFFFAOYSA-N
MW579.76 g/mol
LogP6.16
Rot. Bonds7

About 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane

1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane (PubChem CID 158674886) has the molecular formula C33H41NO6S and a molecular weight of 579.76 g/mol. Its IUPAC name is 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane.

Molecular Properties

Compound Name1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane
PubChem CID158674886
Molecular FormulaC33H41NO6S
Molecular Weight579.76 g/mol
Exact Mass579.27
IUPAC Name1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane
SMILESC.Cc1ccc(CC(=O)C2(C)CC2)cc1-c1ccc(S(=O)(=O)N2CCCCC2CO)cc1.c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO4S.C7H6O2.CH4/c1-18-6-7-19(16-24(28)25(2)12-13-25)15-23(18)20-8-10-22(11-9-20)31(29,30)26-14-4-3-5-21(26)17-27;1-2-4-7-6(3-1)8-5-9-7;/h6-11,15,21,27H,3-5,12-14,16-17H2,1-2H3;1-4H,5H2;1H4
InChIKeyIEJUPOLAWHONCX-UHFFFAOYSA-N
XLogP6.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
CID 59206690
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161128644
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160776634
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
1-(benzenesulfonyl)-2-(iodomethyl)piperidine
CID 71381040
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen
CID 161356464
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 107858899

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane?
The IUPAC name of 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane (CID 158674886) is 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane.
What is the SMILES notation for 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane?
The canonical SMILES for 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane is C.Cc1ccc(CC(=O)C2(C)CC2)cc1-c1ccc(S(=O)(=O)N2CCCCC2CO)cc1.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane?
The InChIKey is IEJUPOLAWHONCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S.C7H6O2.CH4/c1-18-6-7-19(16-24(28)25(2)12-13-25)15-23(18)20-8-10-22(11-9-20)31(29,30)26-14-4-3-5-21(26)17-27;1-2-4-7-6(3-1)8-5-9-7;/h6-11,15,21,27H,3-5,12-14,16-17H2,1-2H3;1-4H,5H2;1H4.
What are the key properties of 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane?
1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane has a molecular weight of 579.76 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane is sourced from PubChem (CID 158674886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).