CID 89096301

C23H24BN5O5S2 — CID 89096301

IUPAC—
SMILES[B]c1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1OCCOC
InChIInChI=1S/C23H24BN5O5S2/c1-14-12-15(2)26-22(25-14)29-36(31,32)18-7-5-17(6-8-18)27-23(35)28-21(30)16-4-9-20(19(24)13-16)34-11-10-33-3/h4-9,12-13H,10-11H2,1-3H3,(H,25,26,29)(H2,27,28,30,35)
InChIKeyOQXVKFIEABZFCT-UHFFFAOYSA-N
MW525.42 g/mol
LogP1.84
Rot. Bonds9

About CID 89096301

CID 89096301 (PubChem CID 89096301) has the molecular formula C23H24BN5O5S2 and a molecular weight of 525.42 g/mol.

Molecular Properties

Compound NameCID 89096301
PubChem CID89096301
Molecular FormulaC23H24BN5O5S2
Molecular Weight525.42 g/mol
Exact Mass525.13
IUPAC Name—
SMILES[B]c1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1OCCOC
InChIInChI=1S/C23H24BN5O5S2/c1-14-12-15(2)26-22(25-14)29-36(31,32)18-7-5-17(6-8-18)27-23(35)28-21(30)16-4-9-20(19(24)13-16)34-11-10-33-3/h4-9,12-13H,10-11H2,1-3H3,(H,25,26,29)(H2,27,28,30,35)
InChIKeyOQXVKFIEABZFCT-UHFFFAOYSA-N
XLogP1.84
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 89096264
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140558
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3315210
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide
CID 89096482

Frequently Asked Questions

What is the IUPAC name of CID 89096301?
The IUPAC name of CID 89096301 (CID 89096301) is not available.
What is the SMILES notation for CID 89096301?
The canonical SMILES for CID 89096301 is [B]c1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1OCCOC.
What is the InChIKey of CID 89096301?
The InChIKey is OQXVKFIEABZFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN5O5S2/c1-14-12-15(2)26-22(25-14)29-36(31,32)18-7-5-17(6-8-18)27-23(35)28-21(30)16-4-9-20(19(24)13-16)34-11-10-33-3/h4-9,12-13H,10-11H2,1-3H3,(H,25,26,29)(H2,27,28,30,35).
What are the key properties of CID 89096301?
CID 89096301 has a molecular weight of 525.42 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89096301 is sourced from PubChem (CID 89096301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).