N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride

C19H26ClN3O3S — CID 120507664

IUPACN-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
SMILESCc1ccc(N(CCC(=O)N[C@@H](C)CN)S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C19H25N3O3S.ClH/c1-15-8-10-17(11-9-15)22(13-12-19(23)21-16(2)14-20)26(24,25)18-6-4-3-5-7-18;/h3-11,16H,12-14,20H2,1-2H3,(H,21,23);1H/t16-;/m0./s1
InChIKeyZODBSQQELATSMW-NTISSMGPSA-N
MW411.96 g/mol
LogP2.47
Rot. Bonds8

About N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride (PubChem CID 120507664) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
PubChem CID120507664
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
SMILESCc1ccc(N(CCC(=O)N[C@@H](C)CN)S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C19H25N3O3S.ClH/c1-15-8-10-17(11-9-15)22(13-12-19(23)21-16(2)14-20)26(24,25)18-6-4-3-5-7-18;/h3-11,16H,12-14,20H2,1-2H3,(H,21,23);1H/t16-;/m0./s1
InChIKeyZODBSQQELATSMW-NTISSMGPSA-N
XLogP2.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(methylamino)propyl]propanamide
CID 120827257
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
N-(1-amino-2-methylpropan-2-yl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 119523871
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
CID 119508722
2-[N-(benzenesulfonyl)-4-methylanilino]-N-propan-2-ylacetamide
CID 2248872
3-(4-methyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113141895
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-pentan-2-ylacetamide
CID 21371767
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2251303
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 134030637

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride (CID 120507664) is N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride is Cc1ccc(N(CCC(=O)N[C@@H](C)CN)S(=O)(=O)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
The InChIKey is ZODBSQQELATSMW-NTISSMGPSA-N. The full InChI is InChI=1S/C19H25N3O3S.ClH/c1-15-8-10-17(11-9-15)22(13-12-19(23)21-16(2)14-20)26(24,25)18-6-4-3-5-7-18;/h3-11,16H,12-14,20H2,1-2H3,(H,21,23);1H/t16-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride is sourced from PubChem (CID 120507664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).