ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride

C12H19ClN2O3S — CID 14110108

IUPACethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCNS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C12H18N2O3S.ClH/c1-3-17-12(13)8-9-14-18(15,16)11-6-4-10(2)5-7-11;/h4-7,13-14H,3,8-9H2,1-2H3;1H/b13-12-;
InChIKeyCEUGMHKBKUISIJ-USGGBSEESA-N
MW306.82 g/mol
LogP2.10
Rot. Bonds6

About ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride

ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride (PubChem CID 14110108) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride
PubChem CID14110108
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Nameethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCNS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C12H18N2O3S.ClH/c1-3-17-12(13)8-9-14-18(15,16)11-6-4-10(2)5-7-11;/h4-7,13-14H,3,8-9H2,1-2H3;1H/b13-12-;
InChIKeyCEUGMHKBKUISIJ-USGGBSEESA-N
XLogP2.10
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride?
The IUPAC name of ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride (CID 14110108) is ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride?
The canonical SMILES for ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride is Cl.[H]/N=C(/CCNS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride?
The InChIKey is CEUGMHKBKUISIJ-USGGBSEESA-N. The full InChI is InChI=1S/C12H18N2O3S.ClH/c1-3-17-12(13)8-9-14-18(15,16)11-6-4-10(2)5-7-11;/h4-7,13-14H,3,8-9H2,1-2H3;1H/b13-12-;.
What are the key properties of ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride?
ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride has a molecular weight of 306.82 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)sulfonylamino]propanimidate;hydrochloride is sourced from PubChem (CID 14110108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).