tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate

C13H20N2O4S — CID 70153486

IUPACtert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)7-8-15-20(17,18)11-6-4-5-10(14)9-11/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyUEGBWPYKOSTTLY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.28
Rot. Bonds5

About tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate

tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate (PubChem CID 70153486) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
PubChem CID70153486
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nametert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)7-8-15-20(17,18)11-6-4-5-10(14)9-11/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyUEGBWPYKOSTTLY-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 122126369
2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064
tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
CID 59912049
2-[(3-aminophenyl)sulfonylamino]ethyl carbamate
CID 83202632
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
tert-butyl 3-(naphthalen-1-ylsulfonylamino)propanoate
CID 3667575
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
tert-butyl 3-(2-aminoethylsulfamoyl)benzoate
CID 167725813
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43498666
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate (CID 70153486) is tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate is CC(C)(C)OC(=O)CCNS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate?
The InChIKey is UEGBWPYKOSTTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)7-8-15-20(17,18)11-6-4-5-10(14)9-11/h4-6,9,15H,7-8,14H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate?
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate has a molecular weight of 300.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 70153486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).