N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide

C17H21N3O5S — CID 42793801

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)CS(C)(=O)=O)nn1C
InChIInChI=1S/C17H21N3O5S/c1-12-6-14(18-19(12)2)9-20(17(21)10-26(3,22)23)8-13-4-5-15-16(7-13)25-11-24-15/h4-7H,8-11H2,1-3H3
InChIKeyQQBPGRJHZFOIJL-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.03
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide (PubChem CID 42793801) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide
PubChem CID42793801
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)CS(C)(=O)=O)nn1C
InChIInChI=1S/C17H21N3O5S/c1-12-6-14(18-19(12)2)9-20(17(21)10-26(3,22)23)8-13-4-5-15-16(7-13)25-11-24-15/h4-7H,8-11H2,1-3H3
InChIKeyQQBPGRJHZFOIJL-UHFFFAOYSA-N
XLogP1.03
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-piperidin-1-ylpropanamide
CID 42791855
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide
CID 42796893
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 6487075
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 42793444
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
CID 8806585
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51314651

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide (CID 42793801) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide is Cc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)CS(C)(=O)=O)nn1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide?
The InChIKey is QQBPGRJHZFOIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-12-6-14(18-19(12)2)9-20(17(21)10-26(3,22)23)8-13-4-5-15-16(7-13)25-11-24-15/h4-7H,8-11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide has a molecular weight of 379.44 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 42793801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).