4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide

C18H20BrN3O6S — CID 4787666

IUPAC4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H20BrN3O6S/c1-27-14-9-12(10-15(11-14)28-2)18(24)22-21-17(23)7-8-20-29(25,26)16-5-3-13(19)4-6-16/h3-6,9-11,20H,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyFQTRYOFWMRMFAG-UHFFFAOYSA-N
MW486.34 g/mol
LogP1.60
Rot. Bonds8

About 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide

4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide (PubChem CID 4787666) has the molecular formula C18H20BrN3O6S and a molecular weight of 486.34 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
PubChem CID4787666
Molecular FormulaC18H20BrN3O6S
Molecular Weight486.34 g/mol
Exact Mass485.03
IUPAC Name4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H20BrN3O6S/c1-27-14-9-12(10-15(11-14)28-2)18(24)22-21-17(23)7-8-20-29(25,26)16-5-3-13(19)4-6-16/h3-6,9-11,20H,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyFQTRYOFWMRMFAG-UHFFFAOYSA-N
XLogP1.60
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 4789098
3-ethoxy-N'-(2-fluorophenyl)sulfonyl-5-methoxybenzohydrazide
CID 135298611
N'-(2-fluorophenyl)sulfonyl-3-methoxy-5-propan-2-yloxybenzohydrazide
CID 135298667
N'-(4-Fluorobenzenesulfonyl)-3,5-dimethoxybenzohydrazide
CID 1103458
N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 24637660
N''-(2-bromobenzoyl)-3,5-dimethoxybenzohydrazide
CID 2302183
N'-(3,5-Dimethoxybenzoyl)benzenesulfonohydrazide
CID 3136228
N'-(2,4-difluorophenyl)sulfonyl-3,5-dimethoxybenzohydrazide
CID 8473622
N'-(3-fluorophenyl)sulfonyl-3,5-dimethoxybenzohydrazide
CID 8473632
N'-(3,4-difluorophenyl)sulfonyl-3,5-dimethoxybenzohydrazide
CID 8473659
3,5-dimethoxy-N'-[3-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 8473672
3,5-dimethoxy-N'-[2-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 8473685

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide (CID 4787666) is 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide is COc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is FQTRYOFWMRMFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O6S/c1-27-14-9-12(10-15(11-14)28-2)18(24)22-21-17(23)7-8-20-29(25,26)16-5-3-13(19)4-6-16/h3-6,9-11,20H,7-8H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 486.34 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 4787666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).