N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide

C24H23BN2O4S — CID 139030185

IUPACN-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide
SMILESCC1=C(S(C)(=O)=O)C(NC(=O)c2ccccc2)=[NH+][B-](c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C24H23BN2O4S/c1-18-22(32(2,29)30)23(26-24(28)19-12-6-3-7-13-19)27-25(31-18,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,27H,1-2H3,(H,26,28)
InChIKeyGCIGYTRCWXOFGZ-UHFFFAOYSA-N
MW446.34 g/mol
LogP0.46
Rot. Bonds4

About N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide

N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide (PubChem CID 139030185) has the molecular formula C24H23BN2O4S and a molecular weight of 446.34 g/mol. Its IUPAC name is N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide.

Molecular Properties

Compound NameN-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide
PubChem CID139030185
Molecular FormulaC24H23BN2O4S
Molecular Weight446.34 g/mol
Exact Mass446.15
IUPAC NameN-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide
SMILESCC1=C(S(C)(=O)=O)C(NC(=O)c2ccccc2)=[NH+][B-](c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C24H23BN2O4S/c1-18-22(32(2,29)30)23(26-24(28)19-12-6-3-7-13-19)27-25(31-18,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,27H,1-2H3,(H,26,28)
InChIKeyGCIGYTRCWXOFGZ-UHFFFAOYSA-N
XLogP0.46
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
The IUPAC name of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide (CID 139030185) is N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide.
What is the SMILES notation for N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
The canonical SMILES for N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide is CC1=C(S(C)(=O)=O)C(NC(=O)c2ccccc2)=[NH+][B-](c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
The InChIKey is GCIGYTRCWXOFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN2O4S/c1-18-22(32(2,29)30)23(26-24(28)19-12-6-3-7-13-19)27-25(31-18,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,27H,1-2H3,(H,26,28).
What are the key properties of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide has a molecular weight of 446.34 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide is sourced from PubChem (CID 139030185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).