(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H16N4O5S — CID 978643

IUPAC(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H16N4O5S/c24-18(17-12-27-15-4-1-2-5-16(15)28-17)22-13-6-8-14(9-7-13)29(25,26)23-19-20-10-3-11-21-19/h1-11,17H,12H2,(H,22,24)(H,20,21,23)/t17-/m0/s1
InChIKeyOYKFOAVAWYJLKC-KRWDZBQOSA-N
MW412.43 g/mol
LogP2.06
Rot. Bonds5

About (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 978643) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID978643
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H16N4O5S/c24-18(17-12-27-15-4-1-2-5-16(15)28-17)22-13-6-8-14(9-7-13)29(25,26)23-19-20-10-3-11-21-19/h1-11,17H,12H2,(H,22,24)(H,20,21,23)/t17-/m0/s1
InChIKeyOYKFOAVAWYJLKC-KRWDZBQOSA-N
XLogP2.06
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883
(3R)-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117122
(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7733395
N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133185346
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
(2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99644478
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51972953
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25495028
(3S)-N-[3-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7760069

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 978643) is (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OYKFOAVAWYJLKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-18(17-12-27-15-4-1-2-5-16(15)28-17)22-13-6-8-14(9-7-13)29(25,26)23-19-20-10-3-11-21-19/h1-11,17H,12H2,(H,22,24)(H,20,21,23)/t17-/m0/s1.
What are the key properties of (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 978643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).