3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide

C13H20N2O4S — CID 64628978

IUPAC3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide
SMILESCCOc1ccc(C(=O)NC(C)CS(C)(=O)=O)cc1N
InChIInChI=1S/C13H20N2O4S/c1-4-19-12-6-5-10(7-11(12)14)13(16)15-9(2)8-20(3,17)18/h5-7,9H,4,8,14H2,1-3H3,(H,15,16)
InChIKeyWXYLPULOWBJIDV-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.83
Rot. Bonds6

About 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide

3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide (PubChem CID 64628978) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide
PubChem CID64628978
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide
SMILESCCOc1ccc(C(=O)NC(C)CS(C)(=O)=O)cc1N
InChIInChI=1S/C13H20N2O4S/c1-4-19-12-6-5-10(7-11(12)14)13(16)15-9(2)8-20(3,17)18/h5-7,9H,4,8,14H2,1-3H3,(H,15,16)
InChIKeyWXYLPULOWBJIDV-UHFFFAOYSA-N
XLogP0.83
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.83
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

3-amino-4-ethoxy-N-octan-2-ylbenzamide
CID 61476185
methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 61095584
ethyl 2-[(3-amino-4-ethoxybenzoyl)amino]propanoate
CID 61498178
3-amino-4-ethoxy-N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 61126328
3-amino-4-ethoxy-N-(1-hydroxybutan-2-yl)benzamide
CID 61094806
3-amino-4-ethoxy-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 61471915
4-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64642824
3-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-ethoxybenzamide
CID 61476191
N-butan-2-yl-4-ethoxy-3-sulfamoylbenzamide
CID 60722617
3-amino-4-ethoxy-N-(2-hydroxyethyl)benzamide
CID 61093968
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
3-amino-4-ethoxy-N-(1-thiophen-2-ylethyl)benzamide
CID 61093835

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide?
The IUPAC name of 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide (CID 64628978) is 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide.
What is the SMILES notation for 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide?
The canonical SMILES for 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide is CCOc1ccc(C(=O)NC(C)CS(C)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide?
The InChIKey is WXYLPULOWBJIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-19-12-6-5-10(7-11(12)14)13(16)15-9(2)8-20(3,17)18/h5-7,9H,4,8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide?
3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide has a molecular weight of 300.38 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide is sourced from PubChem (CID 64628978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).