2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate

C12H18N2O4S — CID 106728682

IUPAC2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
SMILESCC(C)S(=O)(=O)CCOC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H18N2O4S/c1-8(2)19(16,17)6-5-18-12(15)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3
InChIKeyBKZLRMLTOQNHBS-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.83
Rot. Bonds5

About 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate

2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate (PubChem CID 106728682) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
PubChem CID106728682
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
SMILESCC(C)S(=O)(=O)CCOC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H18N2O4S/c1-8(2)19(16,17)6-5-18-12(15)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3
InChIKeyBKZLRMLTOQNHBS-UHFFFAOYSA-N
XLogP0.83
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
CID 106728887
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
CID 106728863
[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
CID 61322545
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
CID 106728861
2-phenylsulfanylethyl 2,4-diaminobenzoate
CID 79227642
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate?
The IUPAC name of 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate (CID 106728682) is 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate.
What is the SMILES notation for 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate?
The canonical SMILES for 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate is CC(C)S(=O)(=O)CCOC(=O)c1ccc(N)cc1N.
What is the InChIKey of 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate?
The InChIKey is BKZLRMLTOQNHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(2)19(16,17)6-5-18-12(15)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate?
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate has a molecular weight of 286.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate is sourced from PubChem (CID 106728682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).