N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide

C30H27BN2O4S — CID 139030183

IUPACN-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide
SMILESCC1=C(S(=O)(=O)c2ccc(C)cc2)C(NC(=O)c2ccccc2)=[NH+][B-](c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C30H27BN2O4S/c1-22-18-20-27(21-19-22)38(35,36)28-23(2)37-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)33-29(28)32-30(34)24-12-6-3-7-13-24/h3-21,33H,1-2H3,(H,32,34)
InChIKeySDNCKGKHEKTZDV-UHFFFAOYSA-N
MW522.44 g/mol
LogP2.20
Rot. Bonds5

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

N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide (PubChem CID 139030183) has the molecular formula C30H27BN2O4S and a molecular weight of 522.44 g/mol. Its IUPAC name is N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide
PubChem CID139030183
Molecular FormulaC30H27BN2O4S
Molecular Weight522.44 g/mol
Exact Mass522.18
IUPAC NameN-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide
SMILESCC1=C(S(=O)(=O)c2ccc(C)cc2)C(NC(=O)c2ccccc2)=[NH+][B-](c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C30H27BN2O4S/c1-22-18-20-27(21-19-22)38(35,36)28-23(2)37-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)33-29(28)32-30(34)24-12-6-3-7-13-24/h3-21,33H,1-2H3,(H,32,34)
InChIKeySDNCKGKHEKTZDV-UHFFFAOYSA-N
XLogP2.20
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.20
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-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide?
The IUPAC name of N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide (CID 139030183) is N-[6-methyl-5-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide?
The canonical SMILES for N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide is CC1=C(S(=O)(=O)c2ccc(C)cc2)C(NC(=O)c2ccccc2)=[NH+][B-](c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide?
The InChIKey is SDNCKGKHEKTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN2O4S/c1-22-18-20-27(21-19-22)38(35,36)28-23(2)37-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)33-29(28)32-30(34)24-12-6-3-7-13-24/h3-21,33H,1-2H3,(H,32,34).
What are the key properties of N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide?
N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide has a molecular weight of 522.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide is sourced from PubChem (CID 139030183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).