(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide

C21H26FN3O3S — CID 100504865

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O3S/c1-3-20(25(29(2,27)28)19-10-6-16(22)7-11-19)21(26)23-17-8-12-18(13-9-17)24-14-4-5-15-24/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyFIGHHCFYBPPPAZ-HXUWFJFHSA-N
MW419.52 g/mol
LogP3.61
Rot. Bonds7

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide (PubChem CID 100504865) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
PubChem CID100504865
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O3S/c1-3-20(25(29(2,27)28)19-10-6-16(22)7-11-19)21(26)23-17-8-12-18(13-9-17)24-14-4-5-15-24/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyFIGHHCFYBPPPAZ-HXUWFJFHSA-N
XLogP3.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523601
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
N-(3-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 53284207
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015524
(2S)-N-(2-ethylsulfanylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30390281

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide (CID 100504865) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide is CC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The InChIKey is FIGHHCFYBPPPAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-3-20(25(29(2,27)28)19-10-6-16(22)7-11-19)21(26)23-17-8-12-18(13-9-17)24-14-4-5-15-24/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide has a molecular weight of 419.52 g/mol, XLogP of 3.61, 7 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-(4-pyrrolidin-1-ylphenyl)butanamide is sourced from PubChem (CID 100504865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).