(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

C18H20BrNO2S — CID 71680686

IUPAC(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(/C(=N\S(=O)C(C)(C)C)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-18(2,3)23(21)20-17(14-6-5-7-15(19)12-14)13-8-10-16(22-4)11-9-13/h5-12H,1-4H3/b20-17+
InChIKeyPZUZITUHKWWJDK-LVZFUZTISA-N
MW394.33 g/mol
LogP4.76
Rot. Bonds4

About (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 71680686) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID71680686
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(/C(=N\S(=O)C(C)(C)C)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-18(2,3)23(21)20-17(14-6-5-7-15(19)12-14)13-8-10-16(22-4)11-9-13/h5-12H,1-4H3/b20-17+
InChIKeyPZUZITUHKWWJDK-LVZFUZTISA-N
XLogP4.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(2-amino-5-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide
CID 125499883
(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
CID 139091459
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
CID 2526949
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
1-(3-bromophenyl)-2-(4-methoxyphenyl)ethane-1,2-diimine;methanamine
CID 143630982
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443
[(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate
CID 138984993
1-(3-bromophenyl)-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 54856242
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
N-[1-(3-bromophenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4001401
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 71680686) is (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is COc1ccc(/C(=N\S(=O)C(C)(C)C)c2cccc(Br)c2)cc1.
What is the InChIKey of (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is PZUZITUHKWWJDK-LVZFUZTISA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-18(2,3)23(21)20-17(14-6-5-7-15(19)12-14)13-8-10-16(22-4)11-9-13/h5-12H,1-4H3/b20-17+.
What are the key properties of (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 394.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71680686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).