4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide

C25H24N2O5S — CID 148632679

IUPAC4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2C)cc1
InChIInChI=1S/C25H24N2O5S/c1-16-21(18-3-6-20(7-4-18)33(29,30)26-2)11-17(14-27-16)12-24(28)25(9-10-25)19-5-8-22-23(13-19)32-15-31-22/h3-8,11,13-14,26H,9-10,12,15H2,1-2H3
InChIKeyNILNWQBYIIRNJX-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.54
Rot. Bonds7

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide (PubChem CID 148632679) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide
PubChem CID148632679
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2C)cc1
InChIInChI=1S/C25H24N2O5S/c1-16-21(18-3-6-20(7-4-18)33(29,30)26-2)11-17(14-27-16)12-24(28)25(9-10-25)19-5-8-22-23(13-19)32-15-31-22/h3-8,11,13-14,26H,9-10,12,15H2,1-2H3
InChIKeyNILNWQBYIIRNJX-UHFFFAOYSA-N
XLogP3.54
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide
CID 123771744
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
CID 159324949
(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen
CID 162009427
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen
CID 161177481
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid
CID 157417133
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone
CID 158018907
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone
CID 146789898
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
CID 58347190
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 123935585
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206887
1-(1,3-benzodioxol-5-yl)-N-[4-[4-(methylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206982

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide (CID 148632679) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2C)cc1.
What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide?
The InChIKey is NILNWQBYIIRNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16-21(18-3-6-20(7-4-18)33(29,30)26-2)11-17(14-27-16)12-24(28)25(9-10-25)19-5-8-22-23(13-19)32-15-31-22/h3-8,11,13-14,26H,9-10,12,15H2,1-2H3.
What are the key properties of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide?
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide has a molecular weight of 464.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 148632679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).