3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide

C11H15N3O4S — CID 55010113

IUPAC3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(N)cc(S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C11H15N3O4S/c1-6(10(13)15)14-11(16)7-3-8(12)5-9(4-7)19(2,17)18/h3-6H,12H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyBVSIHMRHPVGNJT-UHFFFAOYSA-N
MW285.33 g/mol
LogP-0.72
Rot. Bonds4

About 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide

3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide (PubChem CID 55010113) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
PubChem CID55010113
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(N)cc(S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C11H15N3O4S/c1-6(10(13)15)14-11(16)7-3-8(12)5-9(4-7)19(2,17)18/h3-6H,12H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyBVSIHMRHPVGNJT-UHFFFAOYSA-N
XLogP-0.72
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-chloro-5-methylsulfonylbenzamide
CID 152625962
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
CID 106223517
3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
CID 106118882
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
3-amino-5-methylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55009778
3-amino-N-(1-amino-1-oxopropan-2-yl)-5-fluoro-4-methylbenzamide
CID 60860693
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-5-methylsulfonyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106208285
3-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-methylsulfonylbenzamide
CID 65486795
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide (CID 55010113) is 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide is CC(NC(=O)c1cc(N)cc(S(C)(=O)=O)c1)C(N)=O.
What is the InChIKey of 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide?
The InChIKey is BVSIHMRHPVGNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-6(10(13)15)14-11(16)7-3-8(12)5-9(4-7)19(2,17)18/h3-6H,12H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide?
3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide has a molecular weight of 285.33 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 55010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).