3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide

C13H20N2O3S — CID 55009678

IUPAC3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
SMILESCCCCN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-15(2)13(16)10-7-11(14)9-12(8-10)19(3,17)18/h7-9H,4-6,14H2,1-3H3
InChIKeyKUJKGMUCYXXMBJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.54
Rot. Bonds5

About 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide

3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide (PubChem CID 55009678) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
PubChem CID55009678
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
SMILESCCCCN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-15(2)13(16)10-7-11(14)9-12(8-10)19(3,17)18/h7-9H,4-6,14H2,1-3H3
InChIKeyKUJKGMUCYXXMBJ-UHFFFAOYSA-N
XLogP1.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.54
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-methyl-5-methylsulfonyl-N-propylbenzamide
CID 55009971
N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
CID 65373486
3,5-diamino-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63694073
3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide
CID 107477899
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
3-amino-N-[3-(dimethylamino)propyl]-5-methoxy-N-methylbenzamide
CID 81092304
N-butyl-4-[butyl(methyl)sulfamoyl]-N-methylbenzamide
CID 109061421
N-butyl-N-methyl-5-sulfamoylthiophene-3-carboxamide
CID 62223262
3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide
CID 103338340
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
N-butyl-N-methyl-4-propan-2-ylsulfonylbenzamide
CID 110764877
3,5-diamino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656301

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide (CID 55009678) is 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide is CCCCN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide?
The InChIKey is KUJKGMUCYXXMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-5-6-15(2)13(16)10-7-11(14)9-12(8-10)19(3,17)18/h7-9H,4-6,14H2,1-3H3.
What are the key properties of 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide?
3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide has a molecular weight of 284.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 55009678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).