3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide

C12H18N2O3S — CID 55009971

IUPAC3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O3S/c1-4-5-14(2)12(15)9-6-10(13)8-11(7-9)18(3,16)17/h6-8H,4-5,13H2,1-3H3
InChIKeyDJMMOQSKQTVTDG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.15
Rot. Bonds4

About 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide

3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide (PubChem CID 55009971) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide.

Molecular Properties

Compound Name3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
PubChem CID55009971
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O3S/c1-4-5-14(2)12(15)9-6-10(13)8-11(7-9)18(3,16)17/h6-8H,4-5,13H2,1-3H3
InChIKeyDJMMOQSKQTVTDG-UHFFFAOYSA-N
XLogP1.15
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
CID 55009678
3-amino-N-methyl-N-propylbenzamide
CID 43270761
3,5-diamino-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63694073
3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide
CID 107477899
3-(methoxymethyl)-N-methyl-N-propyl-5-sulfamoylbenzamide
CID 65387565
3-chloro-N,4-dimethyl-N-propyl-5-sulfamoylbenzamide
CID 65387181
3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide
CID 103338340
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
3,5-diamino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656301
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
CID 106223517
3,5-diamino-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79384757

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide?
The IUPAC name of 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide (CID 55009971) is 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide.
What is the SMILES notation for 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide?
The canonical SMILES for 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide is CCCN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide?
The InChIKey is DJMMOQSKQTVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-5-14(2)12(15)9-6-10(13)8-11(7-9)18(3,16)17/h6-8H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide?
3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide has a molecular weight of 270.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide is sourced from PubChem (CID 55009971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).