methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride

C12H18Cl2N2O4S — CID 119043378

IUPACmethyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1.Cl
InChIInChI=1S/C12H17ClN2O4S.ClH/c1-14-6-3-7-15-20(17,18)9-4-5-10(11(13)8-9)12(16)19-2;/h4-5,8,14-15H,3,6-7H2,1-2H3;1H
InChIKeyDVJAVCGUCWOHGN-UHFFFAOYSA-N
MW357.26 g/mol
LogP1.44
Rot. Bonds7

About methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride

methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride (PubChem CID 119043378) has the molecular formula C12H18Cl2N2O4S and a molecular weight of 357.26 g/mol. Its IUPAC name is methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
PubChem CID119043378
Molecular FormulaC12H18Cl2N2O4S
Molecular Weight357.26 g/mol
Exact Mass356.04
IUPAC Namemethyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1.Cl
InChIInChI=1S/C12H17ClN2O4S.ClH/c1-14-6-3-7-15-20(17,18)9-4-5-10(11(13)8-9)12(16)19-2;/h4-5,8,14-15H,3,6-7H2,1-2H3;1H
InChIKeyDVJAVCGUCWOHGN-UHFFFAOYSA-N
XLogP1.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
CID 100769716
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate
CID 119964891
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate
CID 119043375
methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride
CID 120706751
methyl 2-chloro-5-[2-(dimethylamino)ethylsulfamoyl]benzoate
CID 99639450
methyl 4-(butylsulfamoyl)-2-methoxybenzoate
CID 167914017
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964777
methyl 4-[[(2R)-2-amino-2-phenylethyl]sulfamoyl]-2-chlorobenzoate
CID 124687144
4-acetyl-3-(aminomethyl)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 118351956

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride (CID 119043378) is methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride is CNCCCNS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1.Cl.
What is the InChIKey of methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
The InChIKey is DVJAVCGUCWOHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S.ClH/c1-14-6-3-7-15-20(17,18)9-4-5-10(11(13)8-9)12(16)19-2;/h4-5,8,14-15H,3,6-7H2,1-2H3;1H.
What are the key properties of methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride has a molecular weight of 357.26 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 119043378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).