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

C30H33NO4S — CID 159077804

IUPAC4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
SMILESCCCN(CCC)S(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C30H33NO4S/c1-3-16-31(17-4-2)36(33)26-11-8-23(9-12-26)24-7-5-6-22(18-24)19-29(32)30(14-15-30)25-10-13-27-28(20-25)35-21-34-27/h5-13,18,20H,3-4,14-17,19,21H2,1-2H3
InChIKeyKALWKGAVLHUDDP-UHFFFAOYSA-N
MW503.66 g/mol
LogP6.07
Rot. Bonds11

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

4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide (PubChem CID 159077804) has the molecular formula C30H33NO4S and a molecular weight of 503.66 g/mol. Its IUPAC name is 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide.

Molecular Properties

Compound Name4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
PubChem CID159077804
Molecular FormulaC30H33NO4S
Molecular Weight503.66 g/mol
Exact Mass503.21
IUPAC Name4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
SMILESCCCN(CCC)S(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C30H33NO4S/c1-3-16-31(17-4-2)36(33)26-11-8-23(9-12-26)24-7-5-6-22(18-24)19-29(32)30(14-15-30)25-10-13-27-28(20-25)35-21-34-27/h5-13,18,20H,3-4,14-17,19,21H2,1-2H3
InChIKeyKALWKGAVLHUDDP-UHFFFAOYSA-N
XLogP6.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate
CID 162020736
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide
CID 158459160
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone
CID 160553321
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123194744
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-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate
CID 159539114
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
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123409918
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate
CID 123143597

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide?
The IUPAC name of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide (CID 159077804) is 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide.
What is the SMILES notation for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide?
The canonical SMILES for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide is CCCN(CCC)S(=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,N-dipropylbenzenesulfinamide?
The InChIKey is KALWKGAVLHUDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4S/c1-3-16-31(17-4-2)36(33)26-11-8-23(9-12-26)24-7-5-6-22(18-24)19-29(32)30(14-15-30)25-10-13-27-28(20-25)35-21-34-27/h5-13,18,20H,3-4,14-17,19,21H2,1-2H3.
What are the key properties of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide?
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide has a molecular weight of 503.66 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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,N-dipropylbenzenesulfinamide is sourced from PubChem (CID 159077804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).