(2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C19H18F3N3O5S — CID 10389389

IUPAC(2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O5S/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyNDPHFBYLOVVWLR-SFHVURJKSA-N
MW457.43 g/mol
LogP4.05
Rot. Bonds7

About (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

(2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 10389389) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID10389389
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name(2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O5S/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyNDPHFBYLOVVWLR-SFHVURJKSA-N
XLogP4.05
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 10389389) is (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NDPHFBYLOVVWLR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 457.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10389389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).