benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide

C31H34N4O10S2 — CID 172943404

IUPACbenzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide
SMILESCO.Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1.Cc1ccc(S(=O)(=O)NN)cc1.O=C=O.O=C=O.O=Cc1ccccc1
InChIInChI=1S/C14H14N2O2S.C7H10N2O2S.C7H6O.2CO2.CH4O/c1-12-7-9-14(10-8-12)19(17,18)16-15-11-13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)12(10,11)9-8;8-6-7-4-2-1-3-5-7;2*2-1-3;1-2/h2-11,16H,1H3;2-5,9H,8H2,1H3;1-6H;;;2H,1H3/b15-11+;;;;;
InChIKeyMNOARTDRTSUKAW-BSPLOEOUSA-N
MW686.77 g/mol
LogP2.40
Rot. Bonds7

About benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide

benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide (PubChem CID 172943404) has the molecular formula C31H34N4O10S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound Namebenzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide
PubChem CID172943404
Molecular FormulaC31H34N4O10S2
Molecular Weight686.77 g/mol
Exact Mass686.17
IUPAC Namebenzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide
SMILESCO.Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1.Cc1ccc(S(=O)(=O)NN)cc1.O=C=O.O=C=O.O=Cc1ccccc1
InChIInChI=1S/C14H14N2O2S.C7H10N2O2S.C7H6O.2CO2.CH4O/c1-12-7-9-14(10-8-12)19(17,18)16-15-11-13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)12(10,11)9-8;8-6-7-4-2-1-3-5-7;2*2-1-3;1-2/h2-11,16H,1H3;2-5,9H,8H2,1H3;1-6H;;;2H,1H3/b15-11+;;;;;
InChIKeyMNOARTDRTSUKAW-BSPLOEOUSA-N
XLogP2.40
TPSA236.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
4-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 7028589
N-[(Z)-benzylideneamino]-4-[2-[4-[[(Z)-benzylideneamino]sulfamoyl]phenyl]ethyl]benzenesulfonamide
CID 125114108
4-methylbenzenesulfonohydrazide
CID 15303
N-[3-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl]-4-methylbenzamide
CID 6910126
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5439954
N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135641596
4-methyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 129072059
N-[(E)-benzylideneamino]-4-(2-oxopropylamino)benzenesulfonamide
CID 6900166

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide?
The IUPAC name of benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide (CID 172943404) is benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide.
What is the SMILES notation for benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide?
The canonical SMILES for benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide is CO.Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1.Cc1ccc(S(=O)(=O)NN)cc1.O=C=O.O=C=O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide?
The InChIKey is MNOARTDRTSUKAW-BSPLOEOUSA-N. The full InChI is InChI=1S/C14H14N2O2S.C7H10N2O2S.C7H6O.2CO2.CH4O/c1-12-7-9-14(10-8-12)19(17,18)16-15-11-13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)12(10,11)9-8;8-6-7-4-2-1-3-5-7;2*2-1-3;1-2/h2-11,16H,1H3;2-5,9H,8H2,1H3;1-6H;;;2H,1H3/b15-11+;;;;;.
What are the key properties of benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide?
benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide has a molecular weight of 686.77 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;N-[(E)-benzylideneamino]-4-methylbenzenesulfonamide;bis(carbon dioxide);methanol;4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 172943404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).