(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone

C27H22N2O3S — CID 139058029

IUPAC(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone
SMILESCc1ccc(S(=O)(=O)[C@](/N=N/c2ccccc2)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N2O3S/c1-21-17-19-25(20-18-21)33(31,32)27(23-13-7-3-8-14-23,26(30)22-11-5-2-6-12-22)29-28-24-15-9-4-10-16-24/h2-20H,1H3/b29-28+/t27-/m0/s1
InChIKeyYIOPYVPHKRYHFD-PBWKAQAQSA-N
MW454.55 g/mol
LogP6.29
Rot. Bonds7

About (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone

(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone (PubChem CID 139058029) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone
PubChem CID139058029
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone
SMILESCc1ccc(S(=O)(=O)[C@](/N=N/c2ccccc2)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N2O3S/c1-21-17-19-25(20-18-21)33(31,32)27(23-13-7-3-8-14-23,26(30)22-11-5-2-6-12-22)29-28-24-15-9-4-10-16-24/h2-20H,1H3/b29-28+/t27-/m0/s1
InChIKeyYIOPYVPHKRYHFD-PBWKAQAQSA-N
XLogP6.29
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
(2R)-2-amino-2-(4-methylphenyl)-1,2-diphenylethanone
CID 102359954
3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
CID 144910591
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
N-(4-methylphenyl)iminobenzenesulfonamide
CID 10869025
benzoic acid;4-methylbenzoic acid
CID 71272637
(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 134997728
[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate
CID 6125087
[3-[(4-methylphenyl)diazenyl]phenyl]-phenylmethanone
CID 134953272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone (CID 139058029) is (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone is Cc1ccc(S(=O)(=O)[C@](/N=N/c2ccccc2)(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone?
The InChIKey is YIOPYVPHKRYHFD-PBWKAQAQSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-21-17-19-25(20-18-21)33(31,32)27(23-13-7-3-8-14-23,26(30)22-11-5-2-6-12-22)29-28-24-15-9-4-10-16-24/h2-20H,1H3/b29-28+/t27-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone?
(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone has a molecular weight of 454.55 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone is sourced from PubChem (CID 139058029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).