(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C16H24BrN3OS — CID 178014108

IUPAC(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCN1CCN(c2ccc(C=N[S@](=O)C(C)(C)C)c(Br)c2)CC1
InChIInChI=1S/C16H24BrN3OS/c1-16(2,3)22(21)18-12-13-5-6-14(11-15(13)17)20-9-7-19(4)8-10-20/h5-6,11-12H,7-10H2,1-4H3/t22-/m1/s1
InChIKeyNILVTLORKYYZFN-JOCHJYFZSA-N
MW386.36 g/mol
LogP3.08
Rot. Bonds3

About (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 178014108) has the molecular formula C16H24BrN3OS and a molecular weight of 386.36 g/mol. Its IUPAC name is (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID178014108
Molecular FormulaC16H24BrN3OS
Molecular Weight386.36 g/mol
Exact Mass385.08
IUPAC Name(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCN1CCN(c2ccc(C=N[S@](=O)C(C)(C)C)c(Br)c2)CC1
InChIInChI=1S/C16H24BrN3OS/c1-16(2,3)22(21)18-12-13-5-6-14(11-15(13)17)20-9-7-19(4)8-10-20/h5-6,11-12H,7-10H2,1-4H3/t22-/m1/s1
InChIKeyNILVTLORKYYZFN-JOCHJYFZSA-N
XLogP3.08
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 178014108) is (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CN1CCN(c2ccc(C=N[S@](=O)C(C)(C)C)c(Br)c2)CC1.
What is the InChIKey of (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NILVTLORKYYZFN-JOCHJYFZSA-N. The full InChI is InChI=1S/C16H24BrN3OS/c1-16(2,3)22(21)18-12-13-5-6-14(11-15(13)17)20-9-7-19(4)8-10-20/h5-6,11-12H,7-10H2,1-4H3/t22-/m1/s1.
What are the key properties of (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 386.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178014108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).