N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide

C24H29NO5S — CID 55465055

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N(C)CC3COc4ccccc4O3)CCCC2)c1
InChIInChI=1S/C24H29NO5S/c1-17-10-11-18(2)22(14-17)31(27,28)24(12-6-7-13-24)23(26)25(3)15-19-16-29-20-8-4-5-9-21(20)30-19/h4-5,8-11,14,19H,6-7,12-13,15-16H2,1-3H3
InChIKeyZKISFJMVCIVEPJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.69
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide (PubChem CID 55465055) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
PubChem CID55465055
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N(C)CC3COc4ccccc4O3)CCCC2)c1
InChIInChI=1S/C24H29NO5S/c1-17-10-11-18(2)22(14-17)31(27,28)24(12-6-7-13-24)23(26)25(3)15-19-16-29-20-8-4-5-9-21(20)30-19/h4-5,8-11,14,19H,6-7,12-13,15-16H2,1-3H3
InChIKeyZKISFJMVCIVEPJ-UHFFFAOYSA-N
XLogP3.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
CID 55465609
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 43001919
3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide
CID 40881258
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 55618250
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 51955252
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 51873142
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,2-trimethylpropanamide
CID 81489682

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide (CID 55465055) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N(C)CC3COc4ccccc4O3)CCCC2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The InChIKey is ZKISFJMVCIVEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-17-10-11-18(2)22(14-17)31(27,28)24(12-6-7-13-24)23(26)25(3)15-19-16-29-20-8-4-5-9-21(20)30-19/h4-5,8-11,14,19H,6-7,12-13,15-16H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 55465055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).