methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate

C13H20N2O4S — CID 115302902

IUPACmethyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
SMILESCNCC(C)CNS(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H20N2O4S/c1-10(8-14-2)9-15-20(17,18)12-6-4-11(5-7-12)13(16)19-3/h4-7,10,14-15H,8-9H2,1-3H3
InChIKeySGBPCALDZWVWBB-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.61
Rot. Bonds7

About methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate

methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate (PubChem CID 115302902) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
PubChem CID115302902
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
SMILESCNCC(C)CNS(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H20N2O4S/c1-10(8-14-2)9-15-20(17,18)12-6-4-11(5-7-12)13(16)19-3/h4-7,10,14-15H,8-9H2,1-3H3
InChIKeySGBPCALDZWVWBB-UHFFFAOYSA-N
XLogP0.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]phenyl]acetamide
CID 115302862
N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115302773
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
3,4-dimethoxy-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302868
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
methyl 4-(2-methylpropoxysulfamoyl)benzoate
CID 82715916
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
methyl 4-[(2-amino-2-cyclopropylethyl)sulfamoyl]benzoate;hydrochloride
CID 120582816
methyl 4-[(2-methoxy-2-thiophen-3-ylethyl)sulfamoyl]benzoate
CID 71804782

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate (CID 115302902) is methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate is CNCC(C)CNS(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate?
The InChIKey is SGBPCALDZWVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(8-14-2)9-15-20(17,18)12-6-4-11(5-7-12)13(16)19-3/h4-7,10,14-15H,8-9H2,1-3H3.
What are the key properties of methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate?
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate has a molecular weight of 300.38 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate is sourced from PubChem (CID 115302902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).