N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide

C22H22FN3O5S2 — CID 30666490

IUPACN-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNS(=O)(=O)c3ccc(F)cc3C)c2)c(C)c1
InChIInChI=1S/C22H22FN3O5S2/c1-14-7-9-20(15(2)11-14)25-32(28,29)19-6-4-5-17(13-19)22(27)24-26-33(30,31)21-10-8-18(23)12-16(21)3/h4-13,25-26H,1-3H3,(H,24,27)
InChIKeyXJLYSMRGZPGZND-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.18
Rot. Bonds7

About N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide

N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide (PubChem CID 30666490) has the molecular formula C22H22FN3O5S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide
PubChem CID30666490
Molecular FormulaC22H22FN3O5S2
Molecular Weight491.57 g/mol
Exact Mass491.10
IUPAC NameN-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNS(=O)(=O)c3ccc(F)cc3C)c2)c(C)c1
InChIInChI=1S/C22H22FN3O5S2/c1-14-7-9-20(15(2)11-14)25-32(28,29)19-6-4-5-17(13-19)22(27)24-26-33(30,31)21-10-8-18(23)12-16(21)3/h4-13,25-26H,1-3H3,(H,24,27)
InChIKeyXJLYSMRGZPGZND-UHFFFAOYSA-N
XLogP3.18
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dimethylphenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 109065763
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065728
3-[(but-1-en-2-ylamino)carbamoyl]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 2692226
N-(4-fluoro-2-methylphenyl)-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 7980566
3-[(2,4-dimethylphenyl)sulfamoyl]-N-propylbenzamide
CID 109062045
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
3-N-(4-fluoro-2-methylphenyl)-1-N-methylbenzene-1,3-disulfonamide
CID 49186982
N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide
CID 2329811
N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 6470682
3-amino-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 16790210
N-[(Z)-(2-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 6274738
N-[(4-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 3889183

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide (CID 30666490) is N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNS(=O)(=O)c3ccc(F)cc3C)c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide?
The InChIKey is XJLYSMRGZPGZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S2/c1-14-7-9-20(15(2)11-14)25-32(28,29)19-6-4-5-17(13-19)22(27)24-26-33(30,31)21-10-8-18(23)12-16(21)3/h4-13,25-26H,1-3H3,(H,24,27).
What are the key properties of N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide?
N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide has a molecular weight of 491.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 30666490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).