(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C18H14F3N3O6S2 — CID 58601422

IUPAC(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@](O)(CS(=O)(=O)c1ccc(N=C=S)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O6S2/c1-17(26,9-32(29,30)13-5-2-11(3-6-13)22-10-31)16(25)23-12-4-7-15(24(27)28)14(8-12)18(19,20)21/h2-8,26H,9H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyCEFRVXZOLNMWKD-QGZVFWFLSA-N
MW489.45 g/mol
LogP3.51
Rot. Bonds7

About (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58601422) has the molecular formula C18H14F3N3O6S2 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID58601422
Molecular FormulaC18H14F3N3O6S2
Molecular Weight489.45 g/mol
Exact Mass489.03
IUPAC Name(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@](O)(CS(=O)(=O)c1ccc(N=C=S)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O6S2/c1-17(26,9-32(29,30)13-5-2-11(3-6-13)22-10-31)16(25)23-12-4-7-15(24(27)28)14(8-12)18(19,20)21/h2-8,26H,9H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyCEFRVXZOLNMWKD-QGZVFWFLSA-N
XLogP3.51
TPSA138.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 58601422) is (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is C[C@@](O)(CS(=O)(=O)c1ccc(N=C=S)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CEFRVXZOLNMWKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14F3N3O6S2/c1-17(26,9-32(29,30)13-5-2-11(3-6-13)22-10-31)16(25)23-12-4-7-15(24(27)28)14(8-12)18(19,20)21/h2-8,26H,9H2,1H3,(H,23,25)/t17-/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 489.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58601422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).