methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C16H14ClNO6S — CID 1090640

IUPACmethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Cl
InChIInChI=1S/C16H14ClNO6S/c1-22-16(19)12-8-10(2-4-13(12)17)18-25(20,21)11-3-5-14-15(9-11)24-7-6-23-14/h2-5,8-9,18H,6-7H2,1H3
InChIKeyLMTSULAECSVQJO-UHFFFAOYSA-N
MW383.81 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 1090640) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID1090640
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Namemethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Cl
InChIInChI=1S/C16H14ClNO6S/c1-22-16(19)12-8-10(2-4-13(12)17)18-25(20,21)11-3-5-14-15(9-11)24-7-6-23-14/h2-5,8-9,18H,6-7H2,1H3
InChIKeyLMTSULAECSVQJO-UHFFFAOYSA-N
XLogP2.70
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
N-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776444
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 17497543
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(5-chloro-2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938312
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 1090640) is methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is LMTSULAECSVQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-22-16(19)12-8-10(2-4-13(12)17)18-25(20,21)11-3-5-14-15(9-11)24-7-6-23-14/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 383.81 g/mol, XLogP of 2.70, 4 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-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 1090640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).