N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide

C16H17N3O3S — CID 6900166

IUPACN-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide
SMILESCC(=O)CNc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C16H17N3O3S/c1-13(20)11-17-15-7-9-16(10-8-15)23(21,22)19-18-12-14-5-3-2-4-6-14/h2-10,12,17,19H,11H2,1H3/b18-12+
InChIKeyCPVJPTNMFPEOTM-LDADJPATSA-N
MW331.40 g/mol
LogP2.00
Rot. Bonds7

About N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide

N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide (PubChem CID 6900166) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide
PubChem CID6900166
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide
SMILESCC(=O)CNc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C16H17N3O3S/c1-13(20)11-17-15-7-9-16(10-8-15)23(21,22)19-18-12-14-5-3-2-4-6-14/h2-10,12,17,19H,11H2,1H3/b18-12+
InChIKeyCPVJPTNMFPEOTM-LDADJPATSA-N
XLogP2.00
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-benzylideneamino]-4-[2-[4-[[(Z)-benzylideneamino]sulfamoyl]phenyl]ethyl]benzenesulfonamide
CID 125114108
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135641596
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
2-[(4-acetamidophenyl)sulfonylamino]-N-[(E)-benzylideneamino]acetamide
CID 44592036
N-[[4-(dimethylamino)phenyl]methylideneamino]benzenesulfonamide
CID 872082
N-[(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2692691
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzenesulfonamide
CID 5335146
4-ethyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzenesulfonamide
CID 17338009
N-(benzylideneamino)-2-(4-methylanilino)acetamide
CID 689462
benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide
CID 172943404
4-chloro-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]benzenesulfonamide
CID 51061578

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide (CID 6900166) is N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide is CC(=O)CNc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide?
The InChIKey is CPVJPTNMFPEOTM-LDADJPATSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-13(20)11-17-15-7-9-16(10-8-15)23(21,22)19-18-12-14-5-3-2-4-6-14/h2-10,12,17,19H,11H2,1H3/b18-12+.
What are the key properties of N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide?
N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide is sourced from PubChem (CID 6900166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).