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

C28H29NO5S — CID 123935585

IUPACN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H29NO5S/c1-19-4-5-21(14-24(19)22-8-6-20(7-9-22)17-29(2)35(3,31)32)15-27(30)28(12-13-28)23-10-11-25-26(16-23)34-18-33-25/h4-11,14,16H,12-13,15,17-18H2,1-3H3
InChIKeyGFKGGCQUTPOMEY-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.63
Rot. Bonds8

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

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 123935585) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
PubChem CID123935585
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H29NO5S/c1-19-4-5-21(14-24(19)22-8-6-20(7-9-22)17-29(2)35(3,31)32)15-27(30)28(12-13-28)23-10-11-25-26(16-23)34-18-33-25/h4-11,14,16H,12-13,15,17-18H2,1-3H3
InChIKeyGFKGGCQUTPOMEY-UHFFFAOYSA-N
XLogP4.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
CID 123917043
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159855045
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
CID 123771774
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-ethyl-N-methylbenzamide;methane
CID 159844371
1-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]pyrrolidine-2,5-dione
CID 123405360
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide
CID 123354068
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-propan-2-ylbenzamide
CID 123363513
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
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide
CID 123875226
(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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide (CID 123935585) is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is GFKGGCQUTPOMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-19-4-5-21(14-24(19)22-8-6-20(7-9-22)17-29(2)35(3,31)32)15-27(30)28(12-13-28)23-10-11-25-26(16-23)34-18-33-25/h4-11,14,16H,12-13,15,17-18H2,1-3H3.
What are the key properties of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide?
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123935585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).