N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C19H31N3O4S2 — CID 55978667

IUPACN-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCN(CCCNC(=O)C(CCSC)NC(=O)c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C19H31N3O4S2/c1-5-22(28(4,25)26)12-7-11-20-19(24)17(10-13-27-3)21-18(23)16-9-6-8-15(2)14-16/h6,8-9,14,17H,5,7,10-13H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyJUMFRZUJSAYBSF-UHFFFAOYSA-N
MW429.61 g/mol
LogP1.63
Rot. Bonds12

About N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55978667) has the molecular formula C19H31N3O4S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55978667
Molecular FormulaC19H31N3O4S2
Molecular Weight429.61 g/mol
Exact Mass429.18
IUPAC NameN-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCN(CCCNC(=O)C(CCSC)NC(=O)c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C19H31N3O4S2/c1-5-22(28(4,25)26)12-7-11-20-19(24)17(10-13-27-3)21-18(23)16-9-6-8-15(2)14-16/h6,8-9,14,17H,5,7,10-13H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyJUMFRZUJSAYBSF-UHFFFAOYSA-N
XLogP1.63
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55619371
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55617978
ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate
CID 55683272
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
CID 55493157

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55978667) is N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CCN(CCCNC(=O)C(CCSC)NC(=O)c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is JUMFRZUJSAYBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S2/c1-5-22(28(4,25)26)12-7-11-20-19(24)17(10-13-27-3)21-18(23)16-9-6-8-15(2)14-16/h6,8-9,14,17H,5,7,10-13H2,1-4H3,(H,20,24)(H,21,23).
What are the key properties of N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 429.61 g/mol, XLogP of 1.63, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55978667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).