5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide

C19H22BrN3O5S — CID 55364613

IUPAC5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)cc(C)c1C
InChIInChI=1S/C19H22BrN3O5S/c1-11-8-14(9-17(12(11)2)29(26,27)21-4)19(25)23-22-18(24)13(3)28-16-7-5-6-15(20)10-16/h5-10,13,21H,1-4H3,(H,22,24)(H,23,25)
InChIKeyDTCREOMIJOWSBF-UHFFFAOYSA-N
MW484.37 g/mol
LogP2.20
Rot. Bonds6

About 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide

5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide (PubChem CID 55364613) has the molecular formula C19H22BrN3O5S and a molecular weight of 484.37 g/mol. Its IUPAC name is 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide
PubChem CID55364613
Molecular FormulaC19H22BrN3O5S
Molecular Weight484.37 g/mol
Exact Mass483.05
IUPAC Name5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)cc(C)c1C
InChIInChI=1S/C19H22BrN3O5S/c1-11-8-14(9-17(12(11)2)29(26,27)21-4)19(25)23-22-18(24)13(3)28-16-7-5-6-15(20)10-16/h5-10,13,21H,1-4H3,(H,22,24)(H,23,25)
InChIKeyDTCREOMIJOWSBF-UHFFFAOYSA-N
XLogP2.20
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.20
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

N'-[(2R)-2-(3-bromophenoxy)propanoyl]-2,4-dimethylbenzohydrazide
CID 25485792
N'-[2-(3-bromophenoxy)propanoyl]-3,4-difluorobenzohydrazide
CID 51192759
N'-[2-(3-bromophenoxy)propanoyl]-4-propan-2-ylsulfanylbenzohydrazide
CID 55821696
N'-[2-(3-bromophenoxy)propanoyl]-3-pyrrol-1-ylbenzohydrazide
CID 55406624
N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9154806
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N'-[2-(3-bromophenoxy)propanoyl]-3-(difluoromethoxy)-4-methoxybenzohydrazide
CID 55738119
N'-[2-(3-bromophenoxy)propanoyl]-2-fluorobenzohydrazide
CID 51161486
N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55347885
methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate
CID 55788990
(2R)-2-(3-bromophenoxy)-N'-[2-(3,4-dimethylphenyl)acetyl]propanehydrazide
CID 9370726
3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate
CID 9238868

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide?
The IUPAC name of 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide (CID 55364613) is 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide.
What is the SMILES notation for 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide?
The canonical SMILES for 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)cc(C)c1C.
What is the InChIKey of 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide?
The InChIKey is DTCREOMIJOWSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5S/c1-11-8-14(9-17(12(11)2)29(26,27)21-4)19(25)23-22-18(24)13(3)28-16-7-5-6-15(20)10-16/h5-10,13,21H,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide?
5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide has a molecular weight of 484.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide is sourced from PubChem (CID 55364613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).