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

C17H16F3N3O4S — CID 11144161

IUPAC(2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O4S/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9,21H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyFWRSZVPNBCWJAI-INIZCTEOSA-N
MW415.39 g/mol
LogP3.68
Rot. Bonds6

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

(2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 11144161) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID11144161
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name(2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O4S/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9,21H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyFWRSZVPNBCWJAI-INIZCTEOSA-N
XLogP3.68
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 11144161) is (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FWRSZVPNBCWJAI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9,21H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 415.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 11144161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).