3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide

C20H24BrN3O5S — CID 55352003

IUPAC3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)CCNS(=O)(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C20H24BrN3O5S/c1-13-6-4-9-18(14(13)2)29-15(3)20(26)24-23-19(25)10-11-22-30(27,28)17-8-5-7-16(21)12-17/h4-9,12,15,22H,10-11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyXOTLTBTUPMYUSU-UHFFFAOYSA-N
MW498.40 g/mol
LogP2.35
Rot. Bonds8

About 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide

3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide (PubChem CID 55352003) has the molecular formula C20H24BrN3O5S and a molecular weight of 498.40 g/mol. Its IUPAC name is 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
PubChem CID55352003
Molecular FormulaC20H24BrN3O5S
Molecular Weight498.40 g/mol
Exact Mass497.06
IUPAC Name3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)CCNS(=O)(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C20H24BrN3O5S/c1-13-6-4-9-18(14(13)2)29-15(3)20(26)24-23-19(25)10-11-22-30(27,28)17-8-5-7-16(21)12-17/h4-9,12,15,22H,10-11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyXOTLTBTUPMYUSU-UHFFFAOYSA-N
XLogP2.35
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 52.35
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-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 46653541
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 55913791
3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119220969
N'-[3-(benzenesulfonyl)propanoyl]-2-(3-bromophenoxy)propanehydrazide
CID 4791447
3-[(3-bromophenyl)sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 26696299
3-[(3-bromophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 55346369
5-bromo-N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 43011953
2-(2,3-dimethylphenoxy)-N'-(3-thiophen-2-ylpropanoyl)propanehydrazide
CID 24547272
3-[(3-bromophenyl)sulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 55408679

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide (CID 55352003) is 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide is Cc1cccc(OC(C)C(=O)NNC(=O)CCNS(=O)(=O)c2cccc(Br)c2)c1C.
What is the InChIKey of 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is XOTLTBTUPMYUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5S/c1-13-6-4-9-18(14(13)2)29-15(3)20(26)24-23-19(25)10-11-22-30(27,28)17-8-5-7-16(21)12-17/h4-9,12,15,22H,10-11H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 498.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 55352003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).