4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate

C27H29NO5S — CID 158912083

IUPAC4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate
SMILESCNS(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCCO5)CC3)ccc2C)cc1.O
InChIInChI=1S/C27H27NO4S.H2O/c1-18-3-4-19(15-23(18)20-5-8-22(9-6-20)33(30)28-2)16-26(29)27(11-12-27)21-7-10-24-25(17-21)32-14-13-31-24;/h3-10,15,17,28H,11-14,16H2,1-2H3;1H2
InChIKeyDBRBXNUXNGTOJW-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.69
Rot. Bonds7

About 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate

4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate (PubChem CID 158912083) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate.

Molecular Properties

Compound Name4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate
PubChem CID158912083
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate
SMILESCNS(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCCO5)CC3)ccc2C)cc1.O
InChIInChI=1S/C27H27NO4S.H2O/c1-18-3-4-19(15-23(18)20-5-8-22(9-6-20)33(30)28-2)16-26(29)27(11-12-27)21-7-10-24-25(17-21)32-14-13-31-24;/h3-10,15,17,28H,11-14,16H2,1-2H3;1H2
InChIKeyDBRBXNUXNGTOJW-UHFFFAOYSA-N
XLogP3.69
TPSA96.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-propan-2-ylbenzamide
CID 123363513
1-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]pyrrolidine-2,5-dione
CID 123405360
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone
CID 159544981
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 123935585
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
CID 123917043
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide
CID 123875226
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344841
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-ethyl-N-methylbenzamide;methane
CID 159844371
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 123731685
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen
CID 160924012
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen
CID 161039614

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate?
The IUPAC name of 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate (CID 158912083) is 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate.
What is the SMILES notation for 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate?
The canonical SMILES for 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate is CNS(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCCO5)CC3)ccc2C)cc1.O.
What is the InChIKey of 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate?
The InChIKey is DBRBXNUXNGTOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S.H2O/c1-18-3-4-19(15-23(18)20-5-8-22(9-6-20)33(30)28-2)16-26(29)27(11-12-27)21-7-10-24-25(17-21)32-14-13-31-24;/h3-10,15,17,28H,11-14,16H2,1-2H3;1H2.
What are the key properties of 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate?
4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate has a molecular weight of 479.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate is sourced from PubChem (CID 158912083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).