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

C19H26ClN3O3S — CID 119408323

IUPACN-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
SMILESCc1ccc(N(CCC(=O)NCCCN)S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C19H25N3O3S.ClH/c1-16-8-10-17(11-9-16)22(15-12-19(23)21-14-5-13-20)26(24,25)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-15,20H2,1H3,(H,21,23);1H
InChIKeyAWJUEDLYEXEFKB-UHFFFAOYSA-N
MW411.96 g/mol
LogP2.47
Rot. Bonds9

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

N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride (PubChem CID 119408323) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
PubChem CID119408323
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
SMILESCc1ccc(N(CCC(=O)NCCCN)S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C19H25N3O3S.ClH/c1-16-8-10-17(11-9-16)22(15-12-19(23)21-14-5-13-20)26(24,25)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-15,20H2,1H3,(H,21,23);1H
InChIKeyAWJUEDLYEXEFKB-UHFFFAOYSA-N
XLogP2.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.47
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

3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119433473
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
CID 119508722
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 120507664
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-(1-amino-2-methylpropan-2-yl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 119523871
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 39050613
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate
CID 42703056
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 50889911
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2577985

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride (CID 119408323) is N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride is Cc1ccc(N(CCC(=O)NCCCN)S(=O)(=O)c2ccccc2)cc1.Cl.
What is the InChIKey of N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
The InChIKey is AWJUEDLYEXEFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S.ClH/c1-16-8-10-17(11-9-16)22(15-12-19(23)21-14-5-13-20)26(24,25)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-15,20H2,1H3,(H,21,23);1H.
What are the key properties of N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride is sourced from PubChem (CID 119408323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).