(S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide

C17H20F3NO3S — CID 134851163

IUPAC(S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide
SMILESC/C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)=C1/C(=O)Oc2ccccc21
InChIInChI=1S/C17H20F3NO3S/c1-10(14-11-7-5-6-8-12(11)24-15(14)22)9-13(17(18,19)20)21-25(23)16(2,3)4/h5-8,13,21H,9H2,1-4H3/b14-10-/t13-,25-/m0/s1
InChIKeyKXROKVBOAJQXRW-XDRVFSDGSA-N
MW375.41 g/mol
LogP3.75
Rot. Bonds4

About (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide

(S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide (PubChem CID 134851163) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide
PubChem CID134851163
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Name(S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide
SMILESC/C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)=C1/C(=O)Oc2ccccc21
InChIInChI=1S/C17H20F3NO3S/c1-10(14-11-7-5-6-8-12(11)24-15(14)22)9-13(17(18,19)20)21-25(23)16(2,3)4/h5-8,13,21H,9H2,1-4H3/b14-10-/t13-,25-/m0/s1
InChIKeyKXROKVBOAJQXRW-XDRVFSDGSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide (CID 134851163) is (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide is C/C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)=C1/C(=O)Oc2ccccc21.
What is the InChIKey of (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide?
The InChIKey is KXROKVBOAJQXRW-XDRVFSDGSA-N. The full InChI is InChI=1S/C17H20F3NO3S/c1-10(14-11-7-5-6-8-12(11)24-15(14)22)9-13(17(18,19)20)21-25(23)16(2,3)4/h5-8,13,21H,9H2,1-4H3/b14-10-/t13-,25-/m0/s1.
What are the key properties of (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide has a molecular weight of 375.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(2S,4Z)-1,1,1-trifluoro-4-(2-oxo-1-benzofuran-3-ylidene)pentan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 134851163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).