3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide

C17H25F2N3O4S — CID 56521179

IUPAC3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C17H25F2N3O4S/c1-20(2)27(24,25)13-5-8-21-9-11-22(12-10-21)16(23)14-6-3-4-7-15(14)26-17(18)19/h3-4,6-7,17H,5,8-13H2,1-2H3
InChIKeyJDFFZWKCUUQQLC-UHFFFAOYSA-N
MW405.47 g/mol
LogP1.33
Rot. Bonds8

About 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 56521179) has the molecular formula C17H25F2N3O4S and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID56521179
Molecular FormulaC17H25F2N3O4S
Molecular Weight405.47 g/mol
Exact Mass405.15
IUPAC Name3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C17H25F2N3O4S/c1-20(2)27(24,25)13-5-8-21-9-11-22(12-10-21)16(23)14-6-3-4-7-15(14)26-17(18)19/h3-4,6-7,17H,5,8-13H2,1-2H3
InChIKeyJDFFZWKCUUQQLC-UHFFFAOYSA-N
XLogP1.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 34343631
3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 37451220
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
[2-(difluoromethoxy)phenyl]-[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]methanone
CID 97141421
N-cyclopropyl-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]acetamide
CID 35373996
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[2-(difluoromethoxy)phenyl]-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30280509
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
[2-(difluoromethoxy)phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 166230977
[2-(difluoromethoxy)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2540987
[2-(difluoromethoxy)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55544136

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 56521179) is 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCN1CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is JDFFZWKCUUQQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O4S/c1-20(2)27(24,25)13-5-8-21-9-11-22(12-10-21)16(23)14-6-3-4-7-15(14)26-17(18)19/h3-4,6-7,17H,5,8-13H2,1-2H3.
What are the key properties of 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 405.47 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 56521179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).