N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C20H24N2O6S — CID 9371988

IUPACN-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc2c1OCCO2
InChIInChI=1S/C20H24N2O6S/c1-20(2,3)22-29(24,25)15-7-5-6-14(12-15)21-19(23)13-10-16(26-4)18-17(11-13)27-8-9-28-18/h5-7,10-12,22H,8-9H2,1-4H3,(H,21,23)
InChIKeyKNQMYLDVPGVINJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.80
Rot. Bonds5

About N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9371988) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9371988
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc2c1OCCO2
InChIInChI=1S/C20H24N2O6S/c1-20(2,3)22-29(24,25)15-7-5-6-14(12-15)21-19(23)13-10-16(26-4)18-17(11-13)27-8-9-28-18/h5-7,10-12,22H,8-9H2,1-4H3,(H,21,23)
InChIKeyKNQMYLDVPGVINJ-UHFFFAOYSA-N
XLogP2.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9040810
N-(4-carbamoylphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777323
N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777302
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55911807
4-bromo-N-[3-(tert-butylsulfamoyl)phenyl]benzamide
CID 25445720
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17481972
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
3-(tert-butylsulfamoyl)-N-(3,5-dimethoxyphenyl)benzamide
CID 9096794
5-methoxy-N-(4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39460731
5-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24647231
N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9371958

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9371988) is N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc2c1OCCO2.
What is the InChIKey of N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is KNQMYLDVPGVINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-20(2,3)22-29(24,25)15-7-5-6-14(12-15)21-19(23)13-10-16(26-4)18-17(11-13)27-8-9-28-18/h5-7,10-12,22H,8-9H2,1-4H3,(H,21,23).
What are the key properties of N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9371988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).