(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide

C22H29NOS — CID 46177609

IUPAC(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide
SMILESCC(C)c1cc(C(C)C)c([S@@](=O)/N=C/c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C22H29NOS/c1-15(2)19-12-20(16(3)4)22(21(13-19)17(5)6)25(24)23-14-18-10-8-7-9-11-18/h7-17H,1-6H3/b23-14+/t25-/m1/s1
InChIKeyUSRVPJYKJNQPQU-AQIZGWBQSA-N
MW355.55 g/mol
LogP6.20
Rot. Bonds6

About (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide

(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide (PubChem CID 46177609) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide
PubChem CID46177609
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC Name(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide
SMILESCC(C)c1cc(C(C)C)c([S@@](=O)/N=C/c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C22H29NOS/c1-15(2)19-12-20(16(3)4)22(21(13-19)17(5)6)25(24)23-14-18-10-8-7-9-11-18/h7-17H,1-6H3/b23-14+/t25-/m1/s1
InChIKeyUSRVPJYKJNQPQU-AQIZGWBQSA-N
XLogP6.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide?
The IUPAC name of (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide (CID 46177609) is (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide.
What is the SMILES notation for (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide?
The canonical SMILES for (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide is CC(C)c1cc(C(C)C)c([S@@](=O)/N=C/c2ccccc2)c(C(C)C)c1.
What is the InChIKey of (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide?
The InChIKey is USRVPJYKJNQPQU-AQIZGWBQSA-N. The full InChI is InChI=1S/C22H29NOS/c1-15(2)19-12-20(16(3)4)22(21(13-19)17(5)6)25(24)23-14-18-10-8-7-9-11-18/h7-17H,1-6H3/b23-14+/t25-/m1/s1.
What are the key properties of (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide?
(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide has a molecular weight of 355.55 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide is sourced from PubChem (CID 46177609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).