(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide

C16H13F4N3O6S — CID 118614985

IUPAC(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESC[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cn1
InChIInChI=1S/C16H13F4N3O6S/c1-15(25,8-30(28,29)10-4-2-9(17)3-5-10)14(24)22-13-6-11(16(18,19)20)12(7-21-13)23(26)27/h2-7,25H,8H2,1H3,(H,21,22,24)/t15-/m0/s1
InChIKeyXJRBJUPBKRUUCW-HNNXBMFYSA-N
MW451.35 g/mol
LogP2.31
Rot. Bonds6

About (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide

(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 118614985) has the molecular formula C16H13F4N3O6S and a molecular weight of 451.35 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID118614985
Molecular FormulaC16H13F4N3O6S
Molecular Weight451.35 g/mol
Exact Mass451.05
IUPAC Name(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESC[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cn1
InChIInChI=1S/C16H13F4N3O6S/c1-15(25,8-30(28,29)10-4-2-9(17)3-5-10)14(24)22-13-6-11(16(18,19)20)12(7-21-13)23(26)27/h2-7,25H,8H2,1H3,(H,21,22,24)/t15-/m0/s1
InChIKeyXJRBJUPBKRUUCW-HNNXBMFYSA-N
XLogP2.31
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.31
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)-N-[5-cyano-4-(trifluoromethyl)pyridin-2-yl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118615044
N-[5-(benzenesulfonyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10643113
(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-(trifluoromethyl)pyridin-3-yl]propanamide
CID 118614983
(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]propanamide
CID 118614984
5-ethylsulfonyl-3-nitro-2-(Trifluoroacetamido)pyridine
CID 20355523
N-(5-butylsulfonyl-3-nitropyridin-2-yl)-2,2,2-trifluoroacetamide
CID 20355545
2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]propanamide
CID 24855791
(2R)-N-[5-ethyl-6-(trifluoromethyl)pyrazin-2-yl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118614922
(2R)-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118615027
(2R)-N-[5-cyano-4-(trifluoromethyl)pyridin-2-yl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 118615029
(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-(4-methyl-5-nitro-2-pyridinyl)propanamide
CID 129013584
(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-(4-methyl-2-pyridinyl)propanamide
CID 129013585

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide (CID 118614985) is (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide is C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cn1.
What is the InChIKey of (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is XJRBJUPBKRUUCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13F4N3O6S/c1-15(25,8-30(28,29)10-4-2-9(17)3-5-10)14(24)22-13-6-11(16(18,19)20)12(7-21-13)23(26)27/h2-7,25H,8H2,1H3,(H,21,22,24)/t15-/m0/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide?
(2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 451.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[5-nitro-4-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 118614985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).