[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone

C23H18ClN3O3S2 — CID 139233179

IUPAC[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3ccccc3)c(Nc3cccc(Cl)c3)[nH]c2=S)cc1
InChIInChI=1S/C23H18ClN3O3S2/c1-15-10-12-19(13-11-15)32(29,30)27-20(21(28)16-6-3-2-4-7-16)22(26-23(27)31)25-18-9-5-8-17(24)14-18/h2-14,25H,1H3,(H,26,31)
InChIKeyJUQMSZOMDMHFLO-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.72
Rot. Bonds6

About [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone

[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone (PubChem CID 139233179) has the molecular formula C23H18ClN3O3S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
PubChem CID139233179
Molecular FormulaC23H18ClN3O3S2
Molecular Weight484.00 g/mol
Exact Mass483.05
IUPAC Name[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3ccccc3)c(Nc3cccc(Cl)c3)[nH]c2=S)cc1
InChIInChI=1S/C23H18ClN3O3S2/c1-15-10-12-19(13-11-15)32(29,30)27-20(21(28)16-6-3-2-4-7-16)22(26-23(27)31)25-18-9-5-8-17(24)14-18/h2-14,25H,1H3,(H,26,31)
InChIKeyJUQMSZOMDMHFLO-UHFFFAOYSA-N
XLogP5.72
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid
CID 139233181
[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
CID 23003432
[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone
CID 102251745
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 3918199
N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
(2R)-2-(3-chloroanilino)-2-(4-methylphenyl)acetate
CID 7152560
(2S)-N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8760667
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
(NE)-N-[(3-chlorophenyl)-phenylmethylidene]-4-methylbenzenesulfonamide
CID 134997731
N-(2-benzoyl-4-methylphenyl)-3-chlorobenzenesulfonamide
CID 91653506
N-(2-benzoyl-4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863407
N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
CID 3434566

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
The IUPAC name of [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone (CID 139233179) is [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)n2c(C(=O)c3ccccc3)c(Nc3cccc(Cl)c3)[nH]c2=S)cc1.
What is the InChIKey of [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
The InChIKey is JUQMSZOMDMHFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S2/c1-15-10-12-19(13-11-15)32(29,30)27-20(21(28)16-6-3-2-4-7-16)22(26-23(27)31)25-18-9-5-8-17(24)14-18/h2-14,25H,1H3,(H,26,31).
What are the key properties of [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone has a molecular weight of 484.00 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone is sourced from PubChem (CID 139233179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).