(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide

C31H32NOPS — CID 25186191

IUPAC(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@@](=O)C(C)(C)C)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32NOPS/c1-23-14-12-16-25(22-32-35(33)31(3,4)5)29(23)30-24(2)15-13-21-28(30)34(26-17-8-6-9-18-26)27-19-10-7-11-20-27/h6-22H,1-5H3/b32-22+/t35-/m0/s1
InChIKeyMWMUQNYOSDWTHR-BUELQQIUSA-N
MW497.64 g/mol
LogP6.61
Rot. Bonds6

About (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 25186191) has the molecular formula C31H32NOPS and a molecular weight of 497.64 g/mol. Its IUPAC name is (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID25186191
Molecular FormulaC31H32NOPS
Molecular Weight497.64 g/mol
Exact Mass497.19
IUPAC Name(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@@](=O)C(C)(C)C)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32NOPS/c1-23-14-12-16-25(22-32-35(33)31(3,4)5)29(23)30-24(2)15-13-21-28(30)34(26-17-8-6-9-18-26)27-19-10-7-11-20-27/h6-22H,1-5H3/b32-22+/t35-/m0/s1
InChIKeyMWMUQNYOSDWTHR-BUELQQIUSA-N
XLogP6.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 9555625
CID 9555625
CID 134838001
CID 134838001
CID 12996091
CID 12996091
CID 23657050
CID 23657050
CID 134999374
CID 134999374
CID 135367580
CID 135367580
CID 135367581
CID 135367581
CID 171932370
CID 171932370
CID 172282155
CID 172282155
CID 176788868
CID 176788868
CID 11382689
CID 11382689
CID 134887764
CID 134887764

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 25186191) is (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide is Cc1cccc(/C=N/[S@@](=O)C(C)(C)C)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is MWMUQNYOSDWTHR-BUELQQIUSA-N. The full InChI is InChI=1S/C31H32NOPS/c1-23-14-12-16-25(22-32-35(33)31(3,4)5)29(23)30-24(2)15-13-21-28(30)34(26-17-8-6-9-18-26)27-19-10-7-11-20-27/h6-22H,1-5H3/b32-22+/t35-/m0/s1.
What are the key properties of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 497.64 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 25186191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).