(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

C20H25ClN2O3S2 — CID 2232282

IUPAC(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25ClN2O3S2/c1-14-11-15(2)13-18(12-14)23(28(4,25)26)16(3)20(24)22-9-10-27-19-7-5-17(21)6-8-19/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyQEXMFWRFZCKYPX-INIZCTEOSA-N
MW441.02 g/mol
LogP4.02
Rot. Bonds8

About (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 2232282) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID2232282
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC Name(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25ClN2O3S2/c1-14-11-15(2)13-18(12-14)23(28(4,25)26)16(3)20(24)22-9-10-27-19-7-5-17(21)6-8-19/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyQEXMFWRFZCKYPX-INIZCTEOSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
2-(3-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 132663633
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 43834723
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126413449
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126384845
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 2962930
(2R)-N-butyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 126415319
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(N-methylanilino)ethyl]propanamide
CID 132662116
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132672824
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
CID 132673780
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132672238

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (CID 2232282) is (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is Cc1cc(C)cc(N([C@@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is QEXMFWRFZCKYPX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-14-11-15(2)13-18(12-14)23(28(4,25)26)16(3)20(24)22-9-10-27-19-7-5-17(21)6-8-19/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 441.02 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2232282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).