methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate

C12H17ClN2O4S — CID 65193902

IUPACmethyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
SMILESCCC(CN)NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-3-9(7-14)15-20(17,18)11-6-8(12(16)19-2)4-5-10(11)13/h4-6,9,15H,3,7,14H2,1-2H3
InChIKeyJTBAGISKTNULBI-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.14
Rot. Bonds6

About methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate

methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate (PubChem CID 65193902) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
PubChem CID65193902
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Namemethyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
SMILESCCC(CN)NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-3-9(7-14)15-20(17,18)11-6-8(12(16)19-2)4-5-10(11)13/h4-6,9,15H,3,7,14H2,1-2H3
InChIKeyJTBAGISKTNULBI-UHFFFAOYSA-N
XLogP1.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
CID 119983276
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
CID 107213661
methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate
CID 55598676
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-chloro-3-[[(1S)-1-(5-methylfuran-2-yl)ethyl]sulfamoyl]benzoate
CID 35311484
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
N-(1-aminobutan-2-yl)-4-bromo-2-chlorobenzenesulfonamide
CID 65193946
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]butanoate
CID 113253329
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate (CID 65193902) is methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate is CCC(CN)NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate?
The InChIKey is JTBAGISKTNULBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-3-9(7-14)15-20(17,18)11-6-8(12(16)19-2)4-5-10(11)13/h4-6,9,15H,3,7,14H2,1-2H3.
What are the key properties of methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate?
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate has a molecular weight of 320.80 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 65193902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).