(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide

C20H25FN2O3S2 — CID 8991446

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccccc1CSCCNC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25FN2O3S2/c1-15-6-4-5-7-17(15)14-27-13-12-22-20(24)16(2)23(28(3,25)26)19-10-8-18(21)9-11-19/h4-11,16H,12-14H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyLIVUFSRBWQIEPB-MRXNPFEDSA-N
MW424.56 g/mol
LogP3.34
Rot. Bonds9

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 8991446) has the molecular formula C20H25FN2O3S2 and a molecular weight of 424.56 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
PubChem CID8991446
Molecular FormulaC20H25FN2O3S2
Molecular Weight424.56 g/mol
Exact Mass424.13
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccccc1CSCCNC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25FN2O3S2/c1-15-6-4-5-7-17(15)14-27-13-12-22-20(24)16(2)23(28(3,25)26)19-10-8-18(21)9-11-19/h4-11,16H,12-14H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyLIVUFSRBWQIEPB-MRXNPFEDSA-N
XLogP3.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.34
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

2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132670959
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 124561242
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 124561221
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 2914504
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132672238
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132672079
(2R)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 99132766

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide (CID 8991446) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide is Cc1ccccc1CSCCNC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is LIVUFSRBWQIEPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25FN2O3S2/c1-15-6-4-5-7-17(15)14-27-13-12-22-20(24)16(2)23(28(3,25)26)19-10-8-18(21)9-11-19/h4-11,16H,12-14H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 424.56 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 8991446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).