(S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

C17H18ClFN2OS — CID 163788987

IUPAC(S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=C(c1cc(Cl)ccc1N)c1ccccc1F
InChIInChI=1S/C17H18ClFN2OS/c1-17(2,3)23(22)21-16(12-6-4-5-7-14(12)19)13-10-11(18)8-9-15(13)20/h4-10H,20H2,1-3H3/t23-/m0/s1
InChIKeyMVAPVRJSFQELFO-QHCPKHFHSA-N
MW352.86 g/mol
LogP4.36
Rot. Bonds3

About (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

(S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 163788987) has the molecular formula C17H18ClFN2OS and a molecular weight of 352.86 g/mol. Its IUPAC name is (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID163788987
Molecular FormulaC17H18ClFN2OS
Molecular Weight352.86 g/mol
Exact Mass352.08
IUPAC Name(S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=C(c1cc(Cl)ccc1N)c1ccccc1F
InChIInChI=1S/C17H18ClFN2OS/c1-17(2,3)23(22)21-16(12-6-4-5-7-14(12)19)13-10-11(18)8-9-15(13)20/h4-10H,20H2,1-3H3/t23-/m0/s1
InChIKeyMVAPVRJSFQELFO-QHCPKHFHSA-N
XLogP4.36
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 163788987) is (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N=C(c1cc(Cl)ccc1N)c1ccccc1F.
What is the InChIKey of (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is MVAPVRJSFQELFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C17H18ClFN2OS/c1-17(2,3)23(22)21-16(12-6-4-5-7-14(12)19)13-10-11(18)8-9-15(13)20/h4-10H,20H2,1-3H3/t23-/m0/s1.
What are the key properties of (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 352.86 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163788987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).