N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H18N2O5S — CID 3147857

IUPACN-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1
InChIInChI=1S/C21H18N2O5S/c24-21(20-14-27-18-8-4-5-9-19(18)28-20)22-15-10-12-17(13-11-15)29(25,26)23-16-6-2-1-3-7-16/h1-13,20,23H,14H2,(H,22,24)
InChIKeyHKOTYAKEPYZKHN-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.27
Rot. Bonds5

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

N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3147857) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3147857
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC NameN-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1
InChIInChI=1S/C21H18N2O5S/c24-21(20-14-27-18-8-4-5-9-19(18)28-20)22-15-10-12-17(13-11-15)29(25,26)23-16-6-2-1-3-7-16/h1-13,20,23H,14H2,(H,22,24)
InChIKeyHKOTYAKEPYZKHN-UHFFFAOYSA-N
XLogP3.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3147857) is N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1.
What is the InChIKey of N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HKOTYAKEPYZKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-21(20-14-27-18-8-4-5-9-19(18)28-20)22-15-10-12-17(13-11-15)29(25,26)23-16-6-2-1-3-7-16/h1-13,20,23H,14H2,(H,22,24).
What are the key properties of N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3147857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).