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

C24H22BN2O4S- — CID 139030186

IUPACN-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide
SMILESCC1=C(S(C)(=O)=O)C(NC(=O)c2ccccc2)=N[B-](c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C24H22BN2O4S/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/h3-17H,1-2H3,(H,26,27,28)/q-1
InChIKeyLMIGYDZLDQYRQE-UHFFFAOYSA-N
MW445.33 g/mol
LogP2.38
Rot. Bonds4

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

N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide (PubChem CID 139030186) has the molecular formula C24H22BN2O4S- and a molecular weight of 445.33 g/mol. Its IUPAC name is N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide.

Molecular Properties

Compound NameN-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide
PubChem CID139030186
Molecular FormulaC24H22BN2O4S-
Molecular Weight445.33 g/mol
Exact Mass445.14
IUPAC NameN-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide
SMILESCC1=C(S(C)(=O)=O)C(NC(=O)c2ccccc2)=N[B-](c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C24H22BN2O4S/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/h3-17H,1-2H3,(H,26,27,28)/q-1
InChIKeyLMIGYDZLDQYRQE-UHFFFAOYSA-N
XLogP2.38
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzamide
CID 134868730
N-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]benzamide
CID 4486131
N-[(1Z)-1-amino-3-oxo-2-(phenylsulfonyl)but-1-en-1-yl]benzamide
CID 139030180
{N-[1-(amino-kappaN)-2-[(4-methylphenyl)sulfonyl]-3-(oxo-kappaO)but-1-en-1-yl]benzamidato}(diphenyl)boron
CID 139030183
N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide
CID 139030184
{N-[1-(amino-kappaN)-2-(methylsulfonyl)-3-(oxo-kappaO)but-1-en-1-yl]benzamidato}(diphenyl)boron
CID 139030185
N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide
CID 154803760

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
The IUPAC name of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide (CID 139030186) is N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-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-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
The canonical SMILES for N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide is CC1=C(S(C)(=O)=O)C(NC(=O)c2ccccc2)=N[B-](c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
The InChIKey is LMIGYDZLDQYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BN2O4S/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/h3-17H,1-2H3,(H,26,27,28)/q-1.
What are the key properties of N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide?
N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide has a molecular weight of 445.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide is sourced from PubChem (CID 139030186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).