3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide

C11H12N2O3S — CID 55009391

IUPAC3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H12N2O3S/c1-3-4-13-11(14)8-5-9(12)7-10(6-8)17(2,15)16/h1,5-7H,4,12H2,2H3,(H,13,14)
InChIKeyAGIXDWVWXWOPIV-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.04
Rot. Bonds3

About 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide

3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide (PubChem CID 55009391) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
PubChem CID55009391
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H12N2O3S/c1-3-4-13-11(14)8-5-9(12)7-10(6-8)17(2,15)16/h1,5-7H,4,12H2,2H3,(H,13,14)
InChIKeyAGIXDWVWXWOPIV-UHFFFAOYSA-N
XLogP0.04
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
CID 106223517
3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
CID 106118882
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
CID 114464857
3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62057200
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-methylsulfonylbenzamide
CID 106163893
3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
CID 55010113
3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106894620
3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
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3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide
CID 106164110

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide (CID 55009391) is 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide?
The InChIKey is AGIXDWVWXWOPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-3-4-13-11(14)8-5-9(12)7-10(6-8)17(2,15)16/h1,5-7H,4,12H2,2H3,(H,13,14).
What are the key properties of 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide?
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide has a molecular weight of 252.29 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 55009391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).