3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride

C20H28ClN3O3S — CID 119433473

IUPAC3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
SMILESCNCCCNC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-17-9-11-18(12-10-17)23(16-13-20(24)22-15-6-14-21-2)27(25,26)19-7-4-3-5-8-19;/h3-5,7-12,21H,6,13-16H2,1-2H3,(H,22,24);1H
InChIKeySZMNCOLWSGAVEE-UHFFFAOYSA-N
MW425.98 g/mol
LogP2.73
Rot. Bonds10

About 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride

3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride (PubChem CID 119433473) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
PubChem CID119433473
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
SMILESCNCCCNC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-17-9-11-18(12-10-17)23(16-13-20(24)22-15-6-14-21-2)27(25,26)19-7-4-3-5-8-19;/h3-5,7-12,21H,6,13-16H2,1-2H3,(H,22,24);1H
InChIKeySZMNCOLWSGAVEE-UHFFFAOYSA-N
XLogP2.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 52.73
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-[2-(ethylamino)ethyl]propanamide
CID 119508722
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(methylamino)propyl]propanamide
CID 120827257
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 120507664
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 39050613
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
2-[benzenesulfonyl(methyl)amino]-N-[3-(methylamino)propyl]acetamide
CID 119429589
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2577985
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride (CID 119433473) is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The canonical SMILES for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride is CNCCCNC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The InChIKey is SZMNCOLWSGAVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.ClH/c1-17-9-11-18(12-10-17)23(16-13-20(24)22-15-6-14-21-2)27(25,26)19-7-4-3-5-8-19;/h3-5,7-12,21H,6,13-16H2,1-2H3,(H,22,24);1H.
What are the key properties of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride has a molecular weight of 425.98 g/mol, XLogP of 2.73, 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-[3-(methylamino)propyl]propanamide;hydrochloride is sourced from PubChem (CID 119433473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).