(2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

C17H17F3N2O6S — CID 24952674

IUPAC(2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N2O6S/c1-29(26,27)22(10-15(23)16(24)21-25)12-4-8-14(9-5-12)28-13-6-2-11(3-7-13)17(18,19)20/h2-9,15,23,25H,10H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyKCAMDNAUAMLPGX-HNNXBMFYSA-N
MW434.39 g/mol
LogP2.13
Rot. Bonds7

About (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

(2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (PubChem CID 24952674) has the molecular formula C17H17F3N2O6S and a molecular weight of 434.39 g/mol. Its IUPAC name is (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.

Molecular Properties

Compound Name(2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
PubChem CID24952674
Molecular FormulaC17H17F3N2O6S
Molecular Weight434.39 g/mol
Exact Mass434.08
IUPAC Name(2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N2O6S/c1-29(26,27)22(10-15(23)16(24)21-25)12-4-8-14(9-5-12)28-13-6-2-11(3-7-13)17(18,19)20/h2-9,15,23,25H,10H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyKCAMDNAUAMLPGX-HNNXBMFYSA-N
XLogP2.13
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The IUPAC name of (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (CID 24952674) is (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.
What is the SMILES notation for (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The canonical SMILES for (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The InChIKey is KCAMDNAUAMLPGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F3N2O6S/c1-29(26,27)22(10-15(23)16(24)21-25)12-4-8-14(9-5-12)28-13-6-2-11(3-7-13)17(18,19)20/h2-9,15,23,25H,10H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
(2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide has a molecular weight of 434.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dihydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is sourced from PubChem (CID 24952674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).