ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride

C11H17ClN4O4S — CID 19977508

IUPACethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(NS(C)(=O)=O)c(/N=C/NN)c1.Cl
InChIInChI=1S/C11H16N4O4S.ClH/c1-3-19-11(16)8-4-5-9(15-20(2,17)18)10(6-8)13-7-14-12;/h4-7,15H,3,12H2,1-2H3,(H,13,14);1H
InChIKeyWZMVMKJCKNBTRQ-UHFFFAOYSA-N
MW336.80 g/mol
LogP0.78
Rot. Bonds6

About ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride

ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride (PubChem CID 19977508) has the molecular formula C11H17ClN4O4S and a molecular weight of 336.80 g/mol. Its IUPAC name is ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride
PubChem CID19977508
Molecular FormulaC11H17ClN4O4S
Molecular Weight336.80 g/mol
Exact Mass336.07
IUPAC Nameethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(NS(C)(=O)=O)c(/N=C/NN)c1.Cl
InChIInChI=1S/C11H16N4O4S.ClH/c1-3-19-11(16)8-4-5-9(15-20(2,17)18)10(6-8)13-7-14-12;/h4-7,15H,3,12H2,1-2H3,(H,13,14);1H
InChIKeyWZMVMKJCKNBTRQ-UHFFFAOYSA-N
XLogP0.78
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-3-(methanesulfonamido)benzoate
CID 18982707
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 5-(methanesulfonamido)-2-methylbenzoate
CID 59066715
ethyl 4-hydrazinyl-3-sulfanylbenzoate
CID 131053628
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61455033
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950
ethyl 3-[(1-amino-2-methylpropan-2-yl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120709189
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-hydrazinyl-4-iodobenzoate
CID 131192878

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride?
The IUPAC name of ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride (CID 19977508) is ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride?
The canonical SMILES for ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride is CCOC(=O)c1ccc(NS(C)(=O)=O)c(/N=C/NN)c1.Cl.
What is the InChIKey of ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride?
The InChIKey is WZMVMKJCKNBTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S.ClH/c1-3-19-11(16)8-4-5-9(15-20(2,17)18)10(6-8)13-7-14-12;/h4-7,15H,3,12H2,1-2H3,(H,13,14);1H.
What are the key properties of ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride?
ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride has a molecular weight of 336.80 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride is sourced from PubChem (CID 19977508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).