2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide

C27H29NOS — CID 165039061

IUPAC2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide
SMILESCc1ccc(C=NS(=O)C(C)(C)C)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H29NOS/c1-20-14-15-22(19-28-30(29)27(3,4)5)18-25(20)17-16-23-12-9-13-26(21(23)2)24-10-7-6-8-11-24/h6-19H,1-5H3/b17-16+,28-19?
InChIKeyKIPUWCFQYSQDSK-QPCQQGOKSA-N
MW415.60 g/mol
LogP7.02
Rot. Bonds5

About 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide

2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide (PubChem CID 165039061) has the molecular formula C27H29NOS and a molecular weight of 415.60 g/mol. Its IUPAC name is 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide
PubChem CID165039061
Molecular FormulaC27H29NOS
Molecular Weight415.60 g/mol
Exact Mass415.20
IUPAC Name2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide
SMILESCc1ccc(C=NS(=O)C(C)(C)C)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H29NOS/c1-20-14-15-22(19-28-30(29)27(3,4)5)18-25(20)17-16-23-12-9-13-26(21(23)2)24-10-7-6-8-11-24/h6-19H,1-5H3/b17-16+,28-19?
InChIKeyKIPUWCFQYSQDSK-QPCQQGOKSA-N
XLogP7.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide (CID 165039061) is 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide is Cc1ccc(C=NS(=O)C(C)(C)C)cc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is KIPUWCFQYSQDSK-QPCQQGOKSA-N. The full InChI is InChI=1S/C27H29NOS/c1-20-14-15-22(19-28-30(29)27(3,4)5)18-25(20)17-16-23-12-9-13-26(21(23)2)24-10-7-6-8-11-24/h6-19H,1-5H3/b17-16+,28-19?.
What are the key properties of 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide?
2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 415.60 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 165039061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).