(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

C17H17ClFNO5S — CID 100557509

IUPAC(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)N(c2ccc(F)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C17H17ClFNO5S/c1-25-16-8-3-11(9-14(16)18)10-15(17(21)22)20(26(2,23)24)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyPYZLVGCBWXYAHY-HNNXBMFYSA-N
MW401.84 g/mol
LogP2.95
Rot. Bonds7

About (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (PubChem CID 100557509) has the molecular formula C17H17ClFNO5S and a molecular weight of 401.84 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
PubChem CID100557509
Molecular FormulaC17H17ClFNO5S
Molecular Weight401.84 g/mol
Exact Mass401.05
IUPAC Name(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)N(c2ccc(F)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C17H17ClFNO5S/c1-25-16-8-3-11(9-14(16)18)10-15(17(21)22)20(26(2,23)24)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyPYZLVGCBWXYAHY-HNNXBMFYSA-N
XLogP2.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 133241613
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2R)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556948
(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556939
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43915286
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125106262
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641947

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (CID 100557509) is (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is COc1ccc(C[C@@H](C(=O)O)N(c2ccc(F)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The InChIKey is PYZLVGCBWXYAHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17ClFNO5S/c1-25-16-8-3-11(9-14(16)18)10-15(17(21)22)20(26(2,23)24)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid has a molecular weight of 401.84 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 100557509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).