CID 137246856

C21H28NO2SSi — CID 137246856

IUPAC—
SMILESCC[Si](CC)/C(=C\N(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1C
InChIInChI=1S/C21H28NO2SSi/c1-6-26(7-2)21(20-11-9-8-10-18(20)4)16-22(5)25(23,24)19-14-12-17(3)13-15-19/h8-16H,6-7H2,1-5H3/b21-16-
InChIKeyIIGRYTGYJBJGSL-PGMHBOJBSA-N
MW386.61 g/mol
LogP5.04
Rot. Bonds7

About CID 137246856

CID 137246856 (PubChem CID 137246856) has the molecular formula C21H28NO2SSi and a molecular weight of 386.61 g/mol.

Molecular Properties

Compound NameCID 137246856
PubChem CID137246856
Molecular FormulaC21H28NO2SSi
Molecular Weight386.61 g/mol
Exact Mass386.16
IUPAC Name—
SMILESCC[Si](CC)/C(=C\N(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1C
InChIInChI=1S/C21H28NO2SSi/c1-6-26(7-2)21(20-11-9-8-10-18(20)4)16-22(5)25(23,24)19-14-12-17(3)13-15-19/h8-16H,6-7H2,1-5H3/b21-16-
InChIKeyIIGRYTGYJBJGSL-PGMHBOJBSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-methylbenzenesulfonic acid;phthalic acid
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CID 122208308
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
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CID 155490363
benzene;4-methylbenzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 137246856?
The IUPAC name of CID 137246856 (CID 137246856) is not available.
What is the SMILES notation for CID 137246856?
The canonical SMILES for CID 137246856 is CC[Si](CC)/C(=C\N(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1C.
What is the InChIKey of CID 137246856?
The InChIKey is IIGRYTGYJBJGSL-PGMHBOJBSA-N. The full InChI is InChI=1S/C21H28NO2SSi/c1-6-26(7-2)21(20-11-9-8-10-18(20)4)16-22(5)25(23,24)19-14-12-17(3)13-15-19/h8-16H,6-7H2,1-5H3/b21-16-.
What are the key properties of CID 137246856?
CID 137246856 has a molecular weight of 386.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137246856 is sourced from PubChem (CID 137246856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).