(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol

C15H14F3N3O5S — CID 99794891

IUPAC(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@H](CO)Cc1ccccn1
InChIInChI=1S/C15H14F3N3O5S/c16-15(17,18)27(25,26)12-4-5-13(14(8-12)21(23)24)20-11(9-22)7-10-3-1-2-6-19-10/h1-6,8,11,20,22H,7,9H2/t11-/m0/s1
InChIKeyJTNVESZHZUGNBA-NSHDSACASA-N
MW405.35 g/mol
LogP2.30
Rot. Bonds7

About (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol

(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol (PubChem CID 99794891) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
PubChem CID99794891
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@H](CO)Cc1ccccn1
InChIInChI=1S/C15H14F3N3O5S/c16-15(17,18)27(25,26)12-4-5-13(14(8-12)21(23)24)20-11(9-22)7-10-3-1-2-6-19-10/h1-6,8,11,20,22H,7,9H2/t11-/m0/s1
InChIKeyJTNVESZHZUGNBA-NSHDSACASA-N
XLogP2.30
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794892
(2R)-2-(4-fluoro-2-nitroanilino)-3-pyridin-2-ylpropan-1-ol
CID 99794888
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol
CID 99794893
N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 55393742
2-(2-aminoanilino)-3-pyridin-2-ylpropan-1-ol
CID 151293736
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133363960
2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133355632
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol?
The IUPAC name of (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol (CID 99794891) is (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol.
What is the SMILES notation for (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol?
The canonical SMILES for (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@H](CO)Cc1ccccn1.
What is the InChIKey of (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol?
The InChIKey is JTNVESZHZUGNBA-NSHDSACASA-N. The full InChI is InChI=1S/C15H14F3N3O5S/c16-15(17,18)27(25,26)12-4-5-13(14(8-12)21(23)24)20-11(9-22)7-10-3-1-2-6-19-10/h1-6,8,11,20,22H,7,9H2/t11-/m0/s1.
What are the key properties of (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol?
(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol has a molecular weight of 405.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol is sourced from PubChem (CID 99794891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).