[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride

C14H22Cl2N2O5S — CID 19880685

IUPAC[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)Oc1cc(C(Cl)CN)ccc1OS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C14H21ClN2O5S.ClH/c1-9(2)14(18)21-13-7-10(11(15)8-16)5-6-12(13)22-23(19,20)17(3)4;/h5-7,9,11H,8,16H2,1-4H3;1H
InChIKeyTWBMDQMYDVYTFY-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.09
Rot. Bonds7

About [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride

[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride (PubChem CID 19880685) has the molecular formula C14H22Cl2N2O5S and a molecular weight of 401.31 g/mol. Its IUPAC name is [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride
PubChem CID19880685
Molecular FormulaC14H22Cl2N2O5S
Molecular Weight401.31 g/mol
Exact Mass400.06
IUPAC Name[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)Oc1cc(C(Cl)CN)ccc1OS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C14H21ClN2O5S.ClH/c1-9(2)14(18)21-13-7-10(11(15)8-16)5-6-12(13)22-23(19,20)17(3)4;/h5-7,9,11H,8,16H2,1-4H3;1H
InChIKeyTWBMDQMYDVYTFY-UHFFFAOYSA-N
XLogP2.09
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(dimethylsulfamoyloxy)-3-fluorophenyl]propanoate
CID 53375484
[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
CID 19880670
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90727747
[4-fluoro-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90032210
[5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate
CID 175220092
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate
CID 21044470
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
The IUPAC name of [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride (CID 19880685) is [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
The canonical SMILES for [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride is CC(C)C(=O)Oc1cc(C(Cl)CN)ccc1OS(=O)(=O)N(C)C.Cl.
What is the InChIKey of [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
The InChIKey is TWBMDQMYDVYTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O5S.ClH/c1-9(2)14(18)21-13-7-10(11(15)8-16)5-6-12(13)22-23(19,20)17(3)4;/h5-7,9,11H,8,16H2,1-4H3;1H.
What are the key properties of [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride has a molecular weight of 401.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 19880685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).