N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide

C20H25ClN2O3S2 — CID 132672238

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1cccc(N(C(C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C20H25ClN2O3S2/c1-15-7-6-9-18(13-15)23(28(3,25)26)16(2)20(24)22-11-12-27-14-17-8-4-5-10-19(17)21/h4-10,13,16H,11-12,14H2,1-3H3,(H,22,24)
InChIKeyOMORGMCGYMMIAO-UHFFFAOYSA-N
MW441.02 g/mol
LogP3.85
Rot. Bonds9

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 132672238) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
PubChem CID132672238
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1cccc(N(C(C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C20H25ClN2O3S2/c1-15-7-6-9-18(13-15)23(28(3,25)26)16(2)20(24)22-11-12-27-14-17-8-4-5-10-19(17)21/h4-10,13,16H,11-12,14H2,1-3H3,(H,22,24)
InChIKeyOMORGMCGYMMIAO-UHFFFAOYSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 53.85
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-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 2914504
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126416334
2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132670959
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-chlorophenyl)propyl]propanamide
CID 132668690
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132672079
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 8991446
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126413449
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 51342568
2-(3-methyl-N-methylsulfonylanilino)-N-[3-(2-propoxyphenyl)propyl]propanamide
CID 132669642

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (CID 132672238) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is Cc1cccc(N(C(C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is OMORGMCGYMMIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-15-7-6-9-18(13-15)23(28(3,25)26)16(2)20(24)22-11-12-27-14-17-8-4-5-10-19(17)21/h4-10,13,16H,11-12,14H2,1-3H3,(H,22,24).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 441.02 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 132672238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).