methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate

C12H17ClN2O4S — CID 119982722

IUPACmethyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)C(C)CN)c(Cl)c1
InChIInChI=1S/C12H17ClN2O4S/c1-8(7-14)15(2)20(17,18)11-5-4-9(6-10(11)13)12(16)19-3/h4-6,8H,7,14H2,1-3H3
InChIKeyXXXFMMCXYBGRJE-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.09
Rot. Bonds5

About methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate

methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate (PubChem CID 119982722) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
PubChem CID119982722
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Namemethyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)C(C)CN)c(Cl)c1
InChIInChI=1S/C12H17ClN2O4S/c1-8(7-14)15(2)20(17,18)11-5-4-9(6-10(11)13)12(16)19-3/h4-6,8H,7,14H2,1-3H3
InChIKeyXXXFMMCXYBGRJE-UHFFFAOYSA-N
XLogP1.09
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-[1-aminopropan-2-yl(methyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 119982418
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
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methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]benzoate
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methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
CID 51107312
methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107276
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
CID 119983276
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 99802892
N-(1-aminopropan-2-yl)-2-chloro-5-methoxy-N-methylbenzenesulfonamide
CID 119982572
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
CID 65193902

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate (CID 119982722) is methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate is COC(=O)c1ccc(S(=O)(=O)N(C)C(C)CN)c(Cl)c1.
What is the InChIKey of methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate?
The InChIKey is XXXFMMCXYBGRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-8(7-14)15(2)20(17,18)11-5-4-9(6-10(11)13)12(16)19-3/h4-6,8H,7,14H2,1-3H3.
What are the key properties of methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate?
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate has a molecular weight of 320.80 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate is sourced from PubChem (CID 119982722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).