methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate

C17H17NO6S — CID 31758735

IUPACmethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C17H17NO6S/c1-22-17(19)12-5-4-6-14(9-12)25(20,21)18-10-13-11-23-15-7-2-3-8-16(15)24-13/h2-9,13,18H,10-11H2,1H3/t13-/m0/s1
InChIKeyUSLRPIGBUXANLQ-ZDUSSCGKSA-N
MW363.39 g/mol
LogP1.59
Rot. Bonds5

About methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate

methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate (PubChem CID 31758735) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
PubChem CID31758735
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C17H17NO6S/c1-22-17(19)12-5-4-6-14(9-12)25(20,21)18-10-13-11-23-15-7-2-3-8-16(15)24-13/h2-9,13,18H,10-11H2,1H3/t13-/m0/s1
InChIKeyUSLRPIGBUXANLQ-ZDUSSCGKSA-N
XLogP1.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
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
3-(azepane-1-carbonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 100577143
methyl 3-(morpholin-3-ylmethylsulfamoyl)benzoate
CID 103548901
N-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133250877
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate (CID 31758735) is methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate?
The InChIKey is USLRPIGBUXANLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-22-17(19)12-5-4-6-14(9-12)25(20,21)18-10-13-11-23-15-7-2-3-8-16(15)24-13/h2-9,13,18H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate?
methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate has a molecular weight of 363.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 31758735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).