N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide

C20H18BrN3O5S — CID 24536114

IUPACN-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccoc3C)c2)c1
InChIInChI=1S/C20H18BrN3O5S/c1-12-6-7-17(21)18(10-12)24-30(27,28)15-5-3-4-14(11-15)19(25)22-23-20(26)16-8-9-29-13(16)2/h3-11,24H,1-2H3,(H,22,25)(H,23,26)
InChIKeyLUMIEZVTQXTXTF-UHFFFAOYSA-N
MW492.35 g/mol
LogP3.53
Rot. Bonds5

About N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide

N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 24536114) has the molecular formula C20H18BrN3O5S and a molecular weight of 492.35 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID24536114
Molecular FormulaC20H18BrN3O5S
Molecular Weight492.35 g/mol
Exact Mass491.02
IUPAC NameN-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccoc3C)c2)c1
InChIInChI=1S/C20H18BrN3O5S/c1-12-6-7-17(21)18(10-12)24-30(27,28)15-5-3-4-14(11-15)19(25)22-23-20(26)16-8-9-29-13(16)2/h3-11,24H,1-2H3,(H,22,25)(H,23,26)
InChIKeyLUMIEZVTQXTXTF-UHFFFAOYSA-N
XLogP3.53
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 53.53
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-bromo-5-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26498995
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 26500853
3-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]amino]benzamide
CID 46635900
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-[(2R)-pentan-2-yl]benzamide
CID 27232311
3-acetyl-N-(2-bromo-4-methylphenyl)benzenesulfonamide
CID 26979454
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N,N-bis(2-methoxyethyl)benzamide
CID 43007132
2-methyl-N'-[3-(trifluoromethyl)benzoyl]furan-3-carbohydrazide
CID 27171508
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60519873
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-(2-pyridin-3-ylethyl)benzamide
CID 31399135
N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide
CID 112838604
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-(1-propylpiperidin-4-yl)benzamide
CID 55386926
N-[2-chloro-5-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide
CID 24536134

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 24536114) is N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide is Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccoc3C)c2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is LUMIEZVTQXTXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5S/c1-12-6-7-17(21)18(10-12)24-30(27,28)15-5-3-4-14(11-15)19(25)22-23-20(26)16-8-9-29-13(16)2/h3-11,24H,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 492.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24536114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).