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

C29H31NO5S — CID 158459160

IUPAC4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C29H31NO5S/c1-3-4-16-30(2)36(32,33)25-11-8-22(9-12-25)23-7-5-6-21(17-23)18-28(31)29(14-15-29)24-10-13-26-27(19-24)35-20-34-26/h5-13,17,19H,3-4,14-16,18,20H2,1-2H3
InChIKeyHEYKVHLDCKUNLS-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.35
Rot. Bonds10

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

4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide (PubChem CID 158459160) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide
PubChem CID158459160
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Name4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C29H31NO5S/c1-3-4-16-30(2)36(32,33)25-11-8-22(9-12-25)23-7-5-6-21(17-23)18-28(31)29(14-15-29)24-10-13-26-27(19-24)35-20-34-26/h5-13,17,19H,3-4,14-16,18,20H2,1-2H3
InChIKeyHEYKVHLDCKUNLS-UHFFFAOYSA-N
XLogP5.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123194744
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
CID 159077804
N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide
CID 161084995
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123409918
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone
CID 146969296
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone
CID 161433402
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone
CID 158915833
3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
CID 123945612
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate
CID 159874126
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide (CID 158459160) is 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.
What is the InChIKey of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide?
The InChIKey is HEYKVHLDCKUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-3-4-16-30(2)36(32,33)25-11-8-22(9-12-25)23-7-5-6-21(17-23)18-28(31)29(14-15-29)24-10-13-26-27(19-24)35-20-34-26/h5-13,17,19H,3-4,14-16,18,20H2,1-2H3.
What are the key properties of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide?
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 158459160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).