N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide

C21H16ClN3O5S — CID 2325258

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H16ClN3O5S/c22-17-6-1-2-7-18(17)25-31(27,28)16-5-3-4-15(11-16)21(26)24-23-12-14-8-9-19-20(10-14)30-13-29-19/h1-12,25H,13H2,(H,24,26)
InChIKeyPQOJMMZLNBTFFI-UHFFFAOYSA-N
MW457.90 g/mol
LogP3.63
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide (PubChem CID 2325258) has the molecular formula C21H16ClN3O5S and a molecular weight of 457.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide
PubChem CID2325258
Molecular FormulaC21H16ClN3O5S
Molecular Weight457.90 g/mol
Exact Mass457.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H16ClN3O5S/c22-17-6-1-2-7-18(17)25-31(27,28)16-5-3-4-15(11-16)21(26)24-23-12-14-8-9-19-20(10-14)30-13-29-19/h1-12,25H,13H2,(H,24,26)
InChIKeyPQOJMMZLNBTFFI-UHFFFAOYSA-N
XLogP3.63
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)sulfamoyl]-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 2325539
3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 6893292
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
3-[(2-chlorophenyl)sulfamoyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 2327297
3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
CID 2392809
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 2354789
3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 18271805
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 3543061
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide (CID 2325258) is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide is O=C(NN=Cc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide?
The InChIKey is PQOJMMZLNBTFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5S/c22-17-6-1-2-7-18(17)25-31(27,28)16-5-3-4-15(11-16)21(26)24-23-12-14-8-9-19-20(10-14)30-13-29-19/h1-12,25H,13H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide has a molecular weight of 457.90 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2325258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).