tert-butyl 3-(2-aminoethylsulfamoyl)benzoate

C13H20N2O4S — CID 167725813

IUPACtert-butyl 3-(2-aminoethylsulfamoyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(S(=O)(=O)NCCN)c1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)10-5-4-6-11(9-10)20(17,18)15-8-7-14/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyQSLAQXYSNRPFQQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.88
Rot. Bonds5

About tert-butyl 3-(2-aminoethylsulfamoyl)benzoate

tert-butyl 3-(2-aminoethylsulfamoyl)benzoate (PubChem CID 167725813) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethylsulfamoyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethylsulfamoyl)benzoate
PubChem CID167725813
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nametert-butyl 3-(2-aminoethylsulfamoyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(S(=O)(=O)NCCN)c1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)10-5-4-6-11(9-10)20(17,18)15-8-7-14/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyQSLAQXYSNRPFQQ-UHFFFAOYSA-N
XLogP0.88
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
N-(2-aminoethyl)-3-tert-butylbenzenesulfonamide
CID 70646120
N-(2-aminoethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 119382099
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
3-(propylsulfamoyl)benzoic acid
CID 2442822
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 66170749
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
tert-butyl N-[1-[(3-acetylphenyl)sulfonylamino]-2-methylpropan-2-yl]carbamate
CID 110669033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethylsulfamoyl)benzoate?
The IUPAC name of tert-butyl 3-(2-aminoethylsulfamoyl)benzoate (CID 167725813) is tert-butyl 3-(2-aminoethylsulfamoyl)benzoate.
What is the SMILES notation for tert-butyl 3-(2-aminoethylsulfamoyl)benzoate?
The canonical SMILES for tert-butyl 3-(2-aminoethylsulfamoyl)benzoate is CC(C)(C)OC(=O)c1cccc(S(=O)(=O)NCCN)c1.
What is the InChIKey of tert-butyl 3-(2-aminoethylsulfamoyl)benzoate?
The InChIKey is QSLAQXYSNRPFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)10-5-4-6-11(9-10)20(17,18)15-8-7-14/h4-6,9,15H,7-8,14H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoethylsulfamoyl)benzoate?
tert-butyl 3-(2-aminoethylsulfamoyl)benzoate has a molecular weight of 300.38 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethylsulfamoyl)benzoate is sourced from PubChem (CID 167725813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).