N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide

C20H25FN2O4S2 — CID 132672079

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(N(C(C)C(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C20H25FN2O4S2/c1-15(23(29(3,25)26)17-8-6-9-18(13-17)27-2)20(24)22-11-12-28-14-16-7-4-5-10-19(16)21/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)
InChIKeyBRGPKYHWXUSQHJ-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.04
Rot. Bonds10

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 132672079) has the molecular formula C20H25FN2O4S2 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID132672079
Molecular FormulaC20H25FN2O4S2
Molecular Weight440.56 g/mol
Exact Mass440.12
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(N(C(C)C(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C20H25FN2O4S2/c1-15(23(29(3,25)26)17-8-6-9-18(13-17)27-2)20(24)22-11-12-28-14-16-7-4-5-10-19(16)21/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24)
InChIKeyBRGPKYHWXUSQHJ-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132670959
2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132672238
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 95118542
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 95118543
N-[(4-chlorophenyl)methyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132660625
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125079417
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133185268
2-(3-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53288479
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 2914504
2-(3-methoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218876
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 8991446

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide (CID 132672079) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide is COc1cccc(N(C(C)C(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is BRGPKYHWXUSQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S2/c1-15(23(29(3,25)26)17-8-6-9-18(13-17)27-2)20(24)22-11-12-28-14-16-7-4-5-10-19(16)21/h4-10,13,15H,11-12,14H2,1-3H3,(H,22,24).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 440.56 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 132672079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).