(NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

C19H22FNOS — CID 87458484

IUPAC(NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCCc1ccccc1-c1ccc(/C=N/[S@@](=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C19H22FNOS/c1-5-14-8-6-7-9-17(14)15-10-11-16(18(20)12-15)13-21-23(22)19(2,3)4/h6-13H,5H2,1-4H3/b21-13+/t23-/m0/s1
InChIKeyBMEUGGZKLOKQKH-RQLGBQGVSA-N
MW331.46 g/mol
LogP4.94
Rot. Bonds4

About (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 87458484) has the molecular formula C19H22FNOS and a molecular weight of 331.46 g/mol. Its IUPAC name is (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID87458484
Molecular FormulaC19H22FNOS
Molecular Weight331.46 g/mol
Exact Mass331.14
IUPAC Name(NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCCc1ccccc1-c1ccc(/C=N/[S@@](=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C19H22FNOS/c1-5-14-8-6-7-9-17(14)15-10-11-16(18(20)12-15)13-21-23(22)19(2,3)4/h6-13H,5H2,1-4H3/b21-13+/t23-/m0/s1
InChIKeyBMEUGGZKLOKQKH-RQLGBQGVSA-N
XLogP4.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 69246123
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(S)-N-[(4-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 70993658
N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 142728758
(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134859746
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530717
(NE,R)-N-[(2-bromo-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 168987790
N-[(2,6-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 123786002
(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666415
(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150591949
(R)-N-[(5-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530969

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 87458484) is (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is CCc1ccccc1-c1ccc(/C=N/[S@@](=O)C(C)(C)C)c(F)c1.
What is the InChIKey of (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BMEUGGZKLOKQKH-RQLGBQGVSA-N. The full InChI is InChI=1S/C19H22FNOS/c1-5-14-8-6-7-9-17(14)15-10-11-16(18(20)12-15)13-21-23(22)19(2,3)4/h6-13H,5H2,1-4H3/b21-13+/t23-/m0/s1.
What are the key properties of (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 331.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[[4-(2-ethylphenyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87458484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).