4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide

C20H22N2O5S — CID 24679207

IUPAC4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-21-20(23)15-4-2-14(3-5-15)13-22(16-6-7-16)28(24,25)17-8-9-18-19(12-17)27-11-10-26-18/h2-5,8-9,12,16H,6-7,10-11,13H2,1H3,(H,21,23)
InChIKeyLUTISGMQUMUMSU-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.17
Rot. Bonds6

About 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide

4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide (PubChem CID 24679207) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide
PubChem CID24679207
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-21-20(23)15-4-2-14(3-5-15)13-22(16-6-7-16)28(24,25)17-8-9-18-19(12-17)27-11-10-26-18/h2-5,8-9,12,16H,6-7,10-11,13H2,1H3,(H,21,23)
InChIKeyLUTISGMQUMUMSU-UHFFFAOYSA-N
XLogP2.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-[[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]methyl]benzamide
CID 24679174
4-[[cyclopropyl(naphthalen-2-ylsulfonyl)amino]methyl]-N-methylbenzamide
CID 24679199
4-[cyclopropyl(ethyl)sulfamoyl]-N-methylbenzamide
CID 24679124
N-cyclopropyl-4-[[cyclopropyl(naphthalen-2-ylsulfonyl)amino]methyl]benzamide
CID 24679131
4-[[[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-cyclopropylamino]methyl]-N-methylbenzamide
CID 24679241
4-[[cyclopropyl-(4-methylsulfonylbenzoyl)amino]methyl]-N-methylbenzamide
CID 33351444
4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(methyl)amino]methyl]-N-methylbenzamide
CID 27538033
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60580837
N-cyclopropyl-5-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 33351813
4-[[cyclopropyl-[4-(trifluoromethylsulfonyl)benzoyl]amino]methyl]-N-methylbenzamide
CID 37154016
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 32590195

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide (CID 24679207) is 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide?
The InChIKey is LUTISGMQUMUMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-21-20(23)15-4-2-14(3-5-15)13-22(16-6-7-16)28(24,25)17-8-9-18-19(12-17)27-11-10-26-18/h2-5,8-9,12,16H,6-7,10-11,13H2,1H3,(H,21,23).
What are the key properties of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide?
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide has a molecular weight of 402.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 24679207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).