2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide

C19H31N3O4S — CID 46434255

IUPAC2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)NCCCN(C)S(C)(=O)=O
InChIInChI=1S/C19H31N3O4S/c1-14(2)13-17(21-18(23)16-10-7-6-9-15(16)3)19(24)20-11-8-12-22(4)27(5,25)26/h6-7,9-10,14,17H,8,11-13H2,1-5H3,(H,20,24)(H,21,23)
InChIKeyZIMCXXDRMHUDIR-UHFFFAOYSA-N
MW397.54 g/mol
LogP1.54
Rot. Bonds10

About 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide

2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide (PubChem CID 46434255) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide
PubChem CID46434255
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)NCCCN(C)S(C)(=O)=O
InChIInChI=1S/C19H31N3O4S/c1-14(2)13-17(21-18(23)16-10-7-6-9-15(16)3)19(24)20-11-8-12-22(4)27(5,25)26/h6-7,9-10,14,17H,8,11-13H2,1-5H3,(H,20,24)(H,21,23)
InChIKeyZIMCXXDRMHUDIR-UHFFFAOYSA-N
XLogP1.54
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-ethoxypropylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78785278
N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 47101431
2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
CID 9482953
2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide
CID 49209114
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 26002664
2-methyl-N-[4-methyl-1-(5-methylhexan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 112789345
N-[1-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55949349
N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide;hydrochloride
CID 120651928
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
CID 97072625
2-methyl-N-[4-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopentan-2-yl]benzamide
CID 55624203
2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide
CID 75413015
N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 41117900

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide (CID 46434255) is 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide is Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NCCCN(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide?
The InChIKey is ZIMCXXDRMHUDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-14(2)13-17(21-18(23)16-10-7-6-9-15(16)3)19(24)20-11-8-12-22(4)27(5,25)26/h6-7,9-10,14,17H,8,11-13H2,1-5H3,(H,20,24)(H,21,23).
What are the key properties of 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide?
2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 46434255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).