N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide

C34H25NO4S — CID 10984420

IUPACN-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)S(=O)(=O)OC(c1ccccc1)=C2c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25NO4S/c36-34(27-19-11-4-12-20-27)35-32(25-15-7-2-8-16-25)28-21-22-29-30(23-28)40(37,38)39-33(26-17-9-3-10-18-26)31(29)24-13-5-1-6-14-24/h1-23,32H,(H,35,36)
InChIKeyBUSZTMUUOWIMIR-UHFFFAOYSA-N
MW543.64 g/mol
LogP6.84
Rot. Bonds6

About N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide

N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide (PubChem CID 10984420) has the molecular formula C34H25NO4S and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide.

Molecular Properties

Compound NameN-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide
PubChem CID10984420
Molecular FormulaC34H25NO4S
Molecular Weight543.64 g/mol
Exact Mass543.15
IUPAC NameN-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)S(=O)(=O)OC(c1ccccc1)=C2c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25NO4S/c36-34(27-19-11-4-12-20-27)35-32(25-15-7-2-8-16-25)28-21-22-29-30(23-28)40(37,38)39-33(26-17-9-3-10-18-26)31(29)24-13-5-1-6-14-24/h1-23,32H,(H,35,36)
InChIKeyBUSZTMUUOWIMIR-UHFFFAOYSA-N
XLogP6.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
N-[(4-hydroxyphenyl)-phenylmethyl]benzamide
CID 135070955
N-benzhydryl-3,4-dimethylbenzamide
CID 1219840
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140
N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]pyridine-4-carboxamide
CID 26177693
N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592242
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 26177688
N-[(3,4-dimethylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 43010004
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168
N-(benzhydrylcarbamoyl)benzamide
CID 2850647
4-iodo-N-[(2-methylphenyl)-phenylmethyl]benzamide
CID 132610512
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide?
The IUPAC name of N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide (CID 10984420) is N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide.
What is the SMILES notation for N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide?
The canonical SMILES for N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide is O=C(NC(c1ccccc1)c1ccc2c(c1)S(=O)(=O)OC(c1ccccc1)=C2c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide?
The InChIKey is BUSZTMUUOWIMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO4S/c36-34(27-19-11-4-12-20-27)35-32(25-15-7-2-8-16-25)28-21-22-29-30(23-28)40(37,38)39-33(26-17-9-3-10-18-26)31(29)24-13-5-1-6-14-24/h1-23,32H,(H,35,36).
What are the key properties of N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide?
N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide has a molecular weight of 543.64 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide is sourced from PubChem (CID 10984420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).