N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide

C29H23N3O7S2 — CID 2381880

IUPACN-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)c2)c(C)c1
InChIInChI=1S/C29H23N3O7S2/c1-17-10-13-24(18(2)14-17)32-41(38,39)21-7-5-6-19(15-21)28(34)30-31-29(35)20-11-12-23-26(16-20)40(36,37)25-9-4-3-8-22(25)27(23)33/h3-16,32H,1-2H3,(H,30,34)(H,31,35)
InChIKeyVDPGXZZWVQVNBN-UHFFFAOYSA-N
MW589.65 g/mol
LogP3.56
Rot. Bonds5

About N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide

N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 2381880) has the molecular formula C29H23N3O7S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID2381880
Molecular FormulaC29H23N3O7S2
Molecular Weight589.65 g/mol
Exact Mass589.10
IUPAC NameN-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)c2)c(C)c1
InChIInChI=1S/C29H23N3O7S2/c1-17-10-13-24(18(2)14-17)32-41(38,39)21-7-5-6-19(15-21)28(34)30-31-29(35)20-11-12-23-26(16-20)40(36,37)25-9-4-3-8-22(25)27(23)33/h3-16,32H,1-2H3,(H,30,34)(H,31,35)
InChIKeyVDPGXZZWVQVNBN-UHFFFAOYSA-N
XLogP3.56
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(but-1-en-2-ylamino)carbamoyl]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 2692226
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065728
N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide
CID 2329811
3-[(2,4-dimethylphenyl)sulfamoyl]-N-propylbenzamide
CID 109062045
N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide
CID 30666490
N-[(Z)-(2-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 6274738
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 109065763
N-[(4-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 3889183
N-(2,4-dimethylphenyl)-3-[[(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)amino]carbamoyl]benzenesulfonamide
CID 2392822
3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 24565267
[(2S)-1-(methylamino)-1-oxopropan-2-yl] 3-[(2,4-dimethylphenyl)sulfamoyl]benzoate
CID 9068187

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 2381880) is N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is VDPGXZZWVQVNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O7S2/c1-17-10-13-24(18(2)14-17)32-41(38,39)21-7-5-6-19(15-21)28(34)30-31-29(35)20-11-12-23-26(16-20)40(36,37)25-9-4-3-8-22(25)27(23)33/h3-16,32H,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 589.65 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2381880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).