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

C26H25NO5S — CID 161084995

IUPACN-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C26H25NO5S/c1-33(29,30)27-16-18-5-7-20(8-6-18)21-4-2-3-19(13-21)14-25(28)26(11-12-26)22-9-10-23-24(15-22)32-17-31-23/h2-10,13,15,27H,11-12,14,16-17H2,1H3
InChIKeyUGJSJNLFDNGZEW-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.97
Rot. Bonds8

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

N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide (PubChem CID 161084995) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide
PubChem CID161084995
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC NameN-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C26H25NO5S/c1-33(29,30)27-16-18-5-7-20(8-6-18)21-4-2-3-19(13-21)14-25(28)26(11-12-26)22-9-10-23-24(15-22)32-17-31-23/h2-10,13,15,27H,11-12,14,16-17H2,1H3
InChIKeyUGJSJNLFDNGZEW-UHFFFAOYSA-N
XLogP3.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603
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-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123194744
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-[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
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159897918
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
CID 159077804
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate
CID 160512742
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate
CID 159874126
2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
CID 160727208
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate
CID 162020736

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide (CID 161084995) is N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.
What is the InChIKey of N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide?
The InChIKey is UGJSJNLFDNGZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-33(29,30)27-16-18-5-7-20(8-6-18)21-4-2-3-19(13-21)14-25(28)26(11-12-26)22-9-10-23-24(15-22)32-17-31-23/h2-10,13,15,27H,11-12,14,16-17H2,1H3.
What are the key properties of N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide?
N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 161084995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).