3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide

C20H27N3O3S — CID 119508722

IUPAC3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
SMILESCCNCCNC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-3-21-14-15-22-20(24)13-16-23(18-11-9-17(2)10-12-18)27(25,26)19-7-5-4-6-8-19/h4-12,21H,3,13-16H2,1-2H3,(H,22,24)
InChIKeyCBTLUFYLTFERLP-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.31
Rot. Bonds10

About 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide

3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide (PubChem CID 119508722) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
PubChem CID119508722
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
SMILESCCNCCNC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-3-21-14-15-22-20(24)13-16-23(18-11-9-17(2)10-12-18)27(25,26)19-7-5-4-6-8-19/h4-12,21H,3,13-16H2,1-2H3,(H,22,24)
InChIKeyCBTLUFYLTFERLP-UHFFFAOYSA-N
XLogP2.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.31
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-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 119408323
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119433473
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(methylamino)propyl]propanamide
CID 120827257
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 39050613
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 120507664
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2577985
N-(1-amino-2-methylpropan-2-yl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 119523871
dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium
CID 2577978
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
2-[N-(benzenesulfonyl)anilino]-N-[2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]ethyl]acetamide
CID 21212069

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide?
The IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide (CID 119508722) is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide?
The canonical SMILES for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide is CCNCCNC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide?
The InChIKey is CBTLUFYLTFERLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-21-14-15-22-20(24)13-16-23(18-11-9-17(2)10-12-18)27(25,26)19-7-5-4-6-8-19/h4-12,21H,3,13-16H2,1-2H3,(H,22,24).
What are the key properties of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide?
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide has a molecular weight of 389.52 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide is sourced from PubChem (CID 119508722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).