ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride

C13H21ClN2O4S — CID 119975673

IUPACethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)(C)CN)cc1.Cl
InChIInChI=1S/C13H20N2O4S.ClH/c1-4-19-12(16)10-5-7-11(8-6-10)20(17,18)15-13(2,3)9-14;/h5-8,15H,4,9,14H2,1-3H3;1H
InChIKeySQHMIHLTZJMQJJ-UHFFFAOYSA-N
MW336.84 g/mol
LogP1.30
Rot. Bonds6

About ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride

ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride (PubChem CID 119975673) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride
PubChem CID119975673
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Nameethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)(C)CN)cc1.Cl
InChIInChI=1S/C13H20N2O4S.ClH/c1-4-19-12(16)10-5-7-11(8-6-10)20(17,18)15-13(2,3)9-14;/h5-8,15H,4,9,14H2,1-3H3;1H
InChIKeySQHMIHLTZJMQJJ-UHFFFAOYSA-N
XLogP1.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1-amino-2-methylpropan-2-yl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120709189
N-(1-amino-2-methylpropan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119975374
N-(1-amino-2-methylpropan-2-yl)-4-ethoxybenzenesulfonamide;hydrochloride
CID 119975728
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
CID 60610967
ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
ethyl 4-[[1-(aminomethyl)cyclopentyl]sulfamoyl]benzoate
CID 119980917
ethyl 4-[(2-amino-2-oxoethoxy)sulfamoyl]benzoate
CID 115992104
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
N-(1-amino-2-methylpropan-2-yl)-4-(4-methoxyphenoxy)benzenesulfonamide;hydrochloride
CID 119975574
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride (CID 119975673) is ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride is CCOC(=O)c1ccc(S(=O)(=O)NC(C)(C)CN)cc1.Cl.
What is the InChIKey of ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride?
The InChIKey is SQHMIHLTZJMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S.ClH/c1-4-19-12(16)10-5-7-11(8-6-10)20(17,18)15-13(2,3)9-14;/h5-8,15H,4,9,14H2,1-3H3;1H.
What are the key properties of ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride?
ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 119975673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).