(NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide

C18H16BrFN2OS — CID 59596253

IUPAC(NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C(\c1ccc(F)c(Br)c1)c1ccccc1C#N
InChIInChI=1S/C18H16BrFN2OS/c1-18(2,3)24(23)22-17(12-8-9-16(20)15(19)10-12)14-7-5-4-6-13(14)11-21/h4-10H,1-3H3/b22-17+
InChIKeyWSEDMBPCARXHIB-OQKWZONESA-N
MW407.31 g/mol
LogP4.76
Rot. Bonds3

About (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 59596253) has the molecular formula C18H16BrFN2OS and a molecular weight of 407.31 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID59596253
Molecular FormulaC18H16BrFN2OS
Molecular Weight407.31 g/mol
Exact Mass406.02
IUPAC Name(NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C(\c1ccc(F)c(Br)c1)c1ccccc1C#N
InChIInChI=1S/C18H16BrFN2OS/c1-18(2,3)24(23)22-17(12-8-9-16(20)15(19)10-12)14-7-5-4-6-13(14)11-21/h4-10H,1-3H3/b22-17+
InChIKeyWSEDMBPCARXHIB-OQKWZONESA-N
XLogP4.76
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
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

(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
CID 139091459
(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58579495
(S)-N-[(2-amino-5-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide
CID 125499883
(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide
CID 139091457
(3-bromo-4-fluorophenyl)-(2-bromophenyl)methanone
CID 79736368
3-(3-bromo-4-fluorobenzoyl)pyridine-2-carbonitrile
CID 59327522
(NZ,R)-N-[2,2-difluoro-1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 121324402
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
CID 87096337
N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86715733
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 59596253) is (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C(\c1ccc(F)c(Br)c1)c1ccccc1C#N.
What is the InChIKey of (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is WSEDMBPCARXHIB-OQKWZONESA-N. The full InChI is InChI=1S/C18H16BrFN2OS/c1-18(2,3)24(23)22-17(12-8-9-16(20)15(19)10-12)14-7-5-4-6-13(14)11-21/h4-10H,1-3H3/b22-17+.
What are the key properties of (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 407.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 59596253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).