N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide

C21H19N3O4S — CID 167929946

IUPACN-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NN=C(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C21H19N3O4S/c25-24(26)20-12-7-13-21(16-20)29(27,28)23-22-19(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13,16,23H,14-15H2
InChIKeyXUVCSFAKOXBPEF-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.71
Rot. Bonds8

About N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide

N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide (PubChem CID 167929946) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide
PubChem CID167929946
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NN=C(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C21H19N3O4S/c25-24(26)20-12-7-13-21(16-20)29(27,28)23-22-19(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13,16,23H,14-15H2
InChIKeyXUVCSFAKOXBPEF-UHFFFAOYSA-N
XLogP3.71
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2-hydroxyphenyl)propylideneamino]-3-nitrobenzenesulfonamide
CID 135958056
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517374
2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085284
1-benzyl-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110950742
silver 3-nitrobenzenesulfonate
CID 139842266
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide (CID 167929946) is N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NN=C(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide?
The InChIKey is XUVCSFAKOXBPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-24(26)20-12-7-13-21(16-20)29(27,28)23-22-19(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13,16,23H,14-15H2.
What are the key properties of N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide?
N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 167929946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).