(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide

C20H25FN2O5S2 — CID 125083737

IUPAC(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C20H25FN2O5S2/c1-5-18(23(30(4,27)28)19-9-7-6-8-17(19)21)20(24)22-14(2)15-10-12-16(13-11-15)29(3,25)26/h6-14,18H,5H2,1-4H3,(H,22,24)/t14-,18+/m1/s1
InChIKeyOKZYPVVXGZNBIR-KDOFPFPSSA-N
MW456.56 g/mol
LogP2.65
Rot. Bonds8

About (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 125083737) has the molecular formula C20H25FN2O5S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID125083737
Molecular FormulaC20H25FN2O5S2
Molecular Weight456.56 g/mol
Exact Mass456.12
IUPAC Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C20H25FN2O5S2/c1-5-18(23(30(4,27)28)19-9-7-6-8-17(19)21)20(24)22-14(2)15-10-12-16(13-11-15)29(3,25)26/h6-14,18H,5H2,1-4H3,(H,22,24)/t14-,18+/m1/s1
InChIKeyOKZYPVVXGZNBIR-KDOFPFPSSA-N
XLogP2.65
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53288449
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
CID 99132848
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 99132849
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132835
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132853
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 125083737) is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide is CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is OKZYPVVXGZNBIR-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H25FN2O5S2/c1-5-18(23(30(4,27)28)19-9-7-6-8-17(19)21)20(24)22-14(2)15-10-12-16(13-11-15)29(3,25)26/h6-14,18H,5H2,1-4H3,(H,22,24)/t14-,18+/m1/s1.
What are the key properties of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 456.56 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 125083737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).