3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide

C11H16N2O3S2 — CID 63983246

IUPAC3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
SMILESCSCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O3S2/c1-17-4-3-13-11(14)8-5-9(12)7-10(6-8)18(2,15)16/h5-7H,3-4,12H2,1-2H3,(H,13,14)
InChIKeyJLWQDQZHKQRTIT-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.77
Rot. Bonds5

About 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide

3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide (PubChem CID 63983246) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
PubChem CID63983246
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
SMILESCSCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O3S2/c1-17-4-3-13-11(14)8-5-9(12)7-10(6-8)18(2,15)16/h5-7H,3-4,12H2,1-2H3,(H,13,14)
InChIKeyJLWQDQZHKQRTIT-UHFFFAOYSA-N
XLogP0.77
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 106118882
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3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-methylsulfonylbenzamide
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3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
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3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
CID 55010113
3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide
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3,5-diamino-N-propylbenzamide
CID 20701636
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide (CID 63983246) is 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide is CSCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide?
The InChIKey is JLWQDQZHKQRTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-17-4-3-13-11(14)8-5-9(12)7-10(6-8)18(2,15)16/h5-7H,3-4,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide?
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 63983246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).