4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide

C13H18F3N3O3S — CID 120874605

IUPAC4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCNCC1)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H18F3N3O3S/c14-11-9-10(1-2-12(11)22-13(15)16)23(20,21)18-5-8-19-6-3-17-4-7-19/h1-2,9,13,17-18H,3-8H2
InChIKeyMHOYHACDIYKRDV-UHFFFAOYSA-N
MW353.37 g/mol
LogP0.61
Rot. Bonds7

About 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide

4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 120874605) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID120874605
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCNCC1)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H18F3N3O3S/c14-11-9-10(1-2-12(11)22-13(15)16)23(20,21)18-5-8-19-6-3-17-4-7-19/h1-2,9,13,17-18H,3-8H2
InChIKeyMHOYHACDIYKRDV-UHFFFAOYSA-N
XLogP0.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 120706378
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
4-(difluoromethoxy)-3-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 120874438
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
CID 120999337
2-methoxy-5-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999802
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride
CID 120706377
3,5-dichloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599808
3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218
4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide
CID 124741535

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide (CID 120874605) is 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCNCC1)c1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is MHOYHACDIYKRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c14-11-9-10(1-2-12(11)22-13(15)16)23(20,21)18-5-8-19-6-3-17-4-7-19/h1-2,9,13,17-18H,3-8H2.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 353.37 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 120874605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).