N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide

C19H22Cl2N2O3S2 — CID 2914504

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22Cl2N2O3S2/c1-14(23(28(2,25)26)17-6-4-3-5-7-17)19(24)22-10-11-27-13-15-8-9-16(20)12-18(15)21/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)
InChIKeyTVQMCLOZJWFLBU-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.20
Rot. Bonds9

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 2914504) has the molecular formula C19H22Cl2N2O3S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID2914504
Molecular FormulaC19H22Cl2N2O3S2
Molecular Weight461.44 g/mol
Exact Mass460.04
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22Cl2N2O3S2/c1-14(23(28(2,25)26)17-6-4-3-5-7-17)19(24)22-10-11-27-13-15-8-9-16(20)12-18(15)21/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)
InChIKeyTVQMCLOZJWFLBU-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.20
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

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132672238
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126413449
2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 8991446
(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132672079
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2283435
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-chlorophenyl)propyl]propanamide
CID 132668690
N-(5-chloro-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2913752
2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132670959

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide (CID 2914504) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide is CC(C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is TVQMCLOZJWFLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S2/c1-14(23(28(2,25)26)17-6-4-3-5-7-17)19(24)22-10-11-27-13-15-8-9-16(20)12-18(15)21/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 461.44 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2914504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).