(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide

C30H26N2O4S — CID 135068633

IUPAC(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2/C(=N\S(=O)(=O)c3ccc(C)cc3)OC(c3ccccc3)=CC2c2ccccc2)cc1
InChIInChI=1S/C30H26N2O4S/c1-22-13-19-27(20-14-22)37(33,34)31-30-32(25-15-17-26(35-2)18-16-25)28(23-9-5-3-6-10-23)21-29(36-30)24-11-7-4-8-12-24/h3-21,28H,1-2H3/b31-30+
InChIKeyXCBPLAJPBRXENW-NVQSTNCTSA-N
MW510.62 g/mol
LogP6.37
Rot. Bonds6

About (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 135068633) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID135068633
Molecular FormulaC30H26N2O4S
Molecular Weight510.62 g/mol
Exact Mass510.16
IUPAC Name(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2/C(=N\S(=O)(=O)c3ccc(C)cc3)OC(c3ccccc3)=CC2c2ccccc2)cc1
InChIInChI=1S/C30H26N2O4S/c1-22-13-19-27(20-14-22)37(33,34)31-30-32(25-15-17-26(35-2)18-16-25)28(23-9-5-3-6-10-23)21-29(36-30)24-11-7-4-8-12-24/h3-21,28H,1-2H3/b31-30+
InChIKeyXCBPLAJPBRXENW-NVQSTNCTSA-N
XLogP6.37
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

(NZ)-4-methyl-N-[(4S)-4-(4-methylphenyl)-3,6-diphenyl-4H-1,3-oxazin-2-ylidene]benzenesulfonamide
CID 135008594
N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 126200501
3-(4-methylphenyl)-4,6-diphenyl-1,4-dihydropyrimidin-2-one
CID 609974
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-phenyl-6H-oxadiazine
CID 10477333
N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101382712
(NZ)-N-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-4-methylbenzenesulfonamide
CID 12686867
(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide
CID 11663736
4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
CID 175911792
(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide
CID 10505796
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
2,5-bis(4-methoxyphenyl)-1,3-bis(4-methylphenyl)-2,3-dihydropyrrole
CID 90120132

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide (CID 135068633) is (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide is COc1ccc(N2/C(=N\S(=O)(=O)c3ccc(C)cc3)OC(c3ccccc3)=CC2c2ccccc2)cc1.
What is the InChIKey of (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is XCBPLAJPBRXENW-NVQSTNCTSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-22-13-19-27(20-14-22)37(33,34)31-30-32(25-15-17-26(35-2)18-16-25)28(23-9-5-3-6-10-23)21-29(36-30)24-11-7-4-8-12-24/h3-21,28H,1-2H3/b31-30+.
What are the key properties of (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 510.62 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135068633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).