3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide

C14H20N2O4S — CID 114464857

IUPAC3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
SMILESC=C(C)COCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O4S/c1-10(2)9-20-5-4-16-14(17)11-6-12(15)8-13(7-11)21(3,18)19/h6-8H,1,4-5,9,15H2,2-3H3,(H,16,17)
InChIKeyGWUJKDUHSLDXRL-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.99
Rot. Bonds7

About 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide

3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide (PubChem CID 114464857) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
PubChem CID114464857
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
SMILESC=C(C)COCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O4S/c1-10(2)9-20-5-4-16-14(17)11-6-12(15)8-13(7-11)21(3,18)19/h6-8H,1,4-5,9,15H2,2-3H3,(H,16,17)
InChIKeyGWUJKDUHSLDXRL-UHFFFAOYSA-N
XLogP0.99
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
CID 106118882
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
N-(2-methoxyethyl)-3-methylsulfonyl-5-sulfamoylbenzamide
CID 65375749
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-methylsulfonylbenzamide
CID 106163893
3,5-dichloro-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699714
3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699494
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-1H-pyrazole-5-carboxamide
CID 114464789
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-5-bromobenzamide
CID 106233317
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide (CID 114464857) is 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide is C=C(C)COCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide?
The InChIKey is GWUJKDUHSLDXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(2)9-20-5-4-16-14(17)11-6-12(15)8-13(7-11)21(3,18)19/h6-8H,1,4-5,9,15H2,2-3H3,(H,16,17).
What are the key properties of 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide?
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide has a molecular weight of 312.39 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 114464857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).