methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate

C17H16ClNO6S — CID 133250840

IUPACmethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2COc3ccccc3O2)ccc1Cl
InChIInChI=1S/C17H16ClNO6S/c1-23-17(20)13-8-12(6-7-14(13)18)26(21,22)19-9-11-10-24-15-4-2-3-5-16(15)25-11/h2-8,11,19H,9-10H2,1H3
InChIKeyXEJQTYDYSPKNTC-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.24
Rot. Bonds5

About methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate

methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate (PubChem CID 133250840) has the molecular formula C17H16ClNO6S and a molecular weight of 397.84 g/mol. Its IUPAC name is methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
PubChem CID133250840
Molecular FormulaC17H16ClNO6S
Molecular Weight397.84 g/mol
Exact Mass397.04
IUPAC Namemethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2COc3ccccc3O2)ccc1Cl
InChIInChI=1S/C17H16ClNO6S/c1-23-17(20)13-8-12(6-7-14(13)18)26(21,22)19-9-11-10-24-15-4-2-3-5-16(15)25-11/h2-8,11,19H,9-10H2,1H3
InChIKeyXEJQTYDYSPKNTC-UHFFFAOYSA-N
XLogP2.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
CID 31758735
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
3-(azepane-1-carbonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 100577143
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133250745
N-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133250877
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 134040418
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36509968
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133250631

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate (CID 133250840) is methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate is COC(=O)c1cc(S(=O)(=O)NCC2COc3ccccc3O2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate?
The InChIKey is XEJQTYDYSPKNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6S/c1-23-17(20)13-8-12(6-7-14(13)18)26(21,22)19-9-11-10-24-15-4-2-3-5-16(15)25-11/h2-8,11,19H,9-10H2,1H3.
What are the key properties of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate?
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate has a molecular weight of 397.84 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 133250840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).