3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C19H20BrN3O5S — CID 46652327

IUPAC3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1ccccc1Br)c1cccc(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C19H20BrN3O5S/c20-17-9-2-1-8-16(17)19(25)23-22-18(24)13-5-3-7-15(11-13)29(26,27)21-12-14-6-4-10-28-14/h1-3,5,7-9,11,14,21H,4,6,10,12H2,(H,22,24)(H,23,25)
InChIKeyWLHOHGOMKRNWCZ-UHFFFAOYSA-N
MW482.36 g/mol
LogP1.98
Rot. Bonds6

About 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 46652327) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID46652327
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Name3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1ccccc1Br)c1cccc(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C19H20BrN3O5S/c20-17-9-2-1-8-16(17)19(25)23-22-18(24)13-5-3-7-15(11-13)29(26,27)21-12-14-6-4-10-28-14/h1-3,5,7-9,11,14,21H,4,6,10,12H2,(H,22,24)(H,23,25)
InChIKeyWLHOHGOMKRNWCZ-UHFFFAOYSA-N
XLogP1.98
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 51.98
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-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 24539929
N-(4-bromo-3-methylphenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24646358
N-benzyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51160928
N-tert-butyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063903
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55851242
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
N-[(4-bromothiophen-2-yl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55867907
N-(4-acetamidophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24539464
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
N-(3-chlorophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063911
N-(5-methyl-2-pyridinyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46651547

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 46652327) is 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C(NNC(=O)c1ccccc1Br)c1cccc(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is WLHOHGOMKRNWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c20-17-9-2-1-8-16(17)19(25)23-22-18(24)13-5-3-7-15(11-13)29(26,27)21-12-14-6-4-10-28-14/h1-3,5,7-9,11,14,21H,4,6,10,12H2,(H,22,24)(H,23,25).
What are the key properties of 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 482.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 46652327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).