CID 176557254

C24H30BN3O2S — CID 176557254

IUPAC—
SMILES[B]C1(CC)CCC12CN(/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c(C)cccc1C)C2
InChIInChI=1S/C24H30BN3O2S/c1-5-24(25)14-13-23(24)15-28(16-23)22(21-18(3)7-6-8-19(21)4)26-27-31(29,30)20-11-9-17(2)10-12-20/h6-12,27H,5,13-16H2,1-4H3/b26-22+
InChIKeyXROSZOHCNUHEHJ-XTCLZLMSSA-N
MW435.40 g/mol
LogP4.08
Rot. Bonds5

About CID 176557254

CID 176557254 (PubChem CID 176557254) has the molecular formula C24H30BN3O2S and a molecular weight of 435.40 g/mol.

Molecular Properties

Compound NameCID 176557254
PubChem CID176557254
Molecular FormulaC24H30BN3O2S
Molecular Weight435.40 g/mol
Exact Mass435.22
IUPAC Name—
SMILES[B]C1(CC)CCC12CN(/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c(C)cccc1C)C2
InChIInChI=1S/C24H30BN3O2S/c1-5-24(25)14-13-23(24)15-28(16-23)22(21-18(3)7-6-8-19(21)4)26-27-31(29,30)20-11-9-17(2)10-12-20/h6-12,27H,5,13-16H2,1-4H3/b26-22+
InChIKeyXROSZOHCNUHEHJ-XTCLZLMSSA-N
XLogP4.08
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-(2-methylphenyl)ethylideneamino]benzenesulfonamide
CID 141470988
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-(2,2-dimethylpentan-3-ylideneamino)-4-methylbenzenesulfonamide
CID 165343830
4-ethyl-N'-[(4-methylphenyl)sulfonylamino]hexanimidamide
CID 175236045
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073289
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 170607610
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 11278280
4-methyl-N-[(E)-(2-morpholin-4-yl-2-oxo-1-phenylethylidene)amino]benzenesulfonamide
CID 10786440
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 88570156

Frequently Asked Questions

What is the IUPAC name of CID 176557254?
The IUPAC name of CID 176557254 (CID 176557254) is not available.
What is the SMILES notation for CID 176557254?
The canonical SMILES for CID 176557254 is [B]C1(CC)CCC12CN(/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c(C)cccc1C)C2.
What is the InChIKey of CID 176557254?
The InChIKey is XROSZOHCNUHEHJ-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H30BN3O2S/c1-5-24(25)14-13-23(24)15-28(16-23)22(21-18(3)7-6-8-19(21)4)26-27-31(29,30)20-11-9-17(2)10-12-20/h6-12,27H,5,13-16H2,1-4H3/b26-22+.
What are the key properties of CID 176557254?
CID 176557254 has a molecular weight of 435.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176557254 is sourced from PubChem (CID 176557254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).