5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide

C21H17ClN2O4S — CID 3604636

IUPAC5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O4S/c1-14-5-7-17(23-12-15-6-8-19-20(9-15)28-13-27-19)11-21(14)29(25,26)24-18-4-2-3-16(22)10-18/h2-12,24H,13H2,1H3/b23-12+
InChIKeyYNFPSSBAVIJKLY-FSJBWODESA-N
MW428.90 g/mol
LogP4.93
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide

5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide (PubChem CID 3604636) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide
PubChem CID3604636
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O4S/c1-14-5-7-17(23-12-15-6-8-19-20(9-15)28-13-27-19)11-21(14)29(25,26)24-18-4-2-3-16(22)10-18/h2-12,24H,13H2,1H3/b23-12+
InChIKeyYNFPSSBAVIJKLY-FSJBWODESA-N
XLogP4.93
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
CID 92864199
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
N-(1,3-benzodioxol-5-yl)-2,4-dichlorobenzenesulfonamide
CID 3716276
N-(3-chlorophenyl)-5-(dimethylaminocarbamoyl)-2-methylbenzenesulfonamide
CID 9163777
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4590942
3-[(3-chlorophenyl)sulfamoyl]-4-methyl-N-[3-(methylamino)propyl]benzamide
CID 119433918
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide
CID 696656
N-[4-[[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]phenyl]acetamide
CID 26979177
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076
N-(3-chlorophenyl)-2-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 9314553

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide (CID 3604636) is 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide is Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide?
The InChIKey is YNFPSSBAVIJKLY-FSJBWODESA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-14-5-7-17(23-12-15-6-8-19-20(9-15)28-13-27-19)11-21(14)29(25,26)24-18-4-2-3-16(22)10-18/h2-12,24H,13H2,1H3/b23-12+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide?
5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide has a molecular weight of 428.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 3604636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).