[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone

C18H25F2N3O4S — CID 34343631

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H25F2N3O4S/c19-18(20)27-16-8-4-3-7-15(16)17(24)21-11-13-23(14-12-21)28(25,26)22-9-5-1-2-6-10-22/h3-4,7-8,18H,1-2,5-6,9-14H2
InChIKeyMMLRSCGIOKGONQ-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.17
Rot. Bonds5

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone (PubChem CID 34343631) has the molecular formula C18H25F2N3O4S and a molecular weight of 417.48 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
PubChem CID34343631
Molecular FormulaC18H25F2N3O4S
Molecular Weight417.48 g/mol
Exact Mass417.15
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H25F2N3O4S/c19-18(20)27-16-8-4-3-7-15(16)17(24)21-11-13-23(14-12-21)28(25,26)22-9-5-1-2-6-10-22/h3-4,7-8,18H,1-2,5-6,9-14H2
InChIKeyMMLRSCGIOKGONQ-UHFFFAOYSA-N
XLogP2.17
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

[2-(difluoromethoxy)phenyl]-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30280509
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[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-cyclohexyl-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 134001998
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 38604389
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716
(3-aminocyclopentyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703712
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone (CID 34343631) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The InChIKey is MMLRSCGIOKGONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O4S/c19-18(20)27-16-8-4-3-7-15(16)17(24)21-11-13-23(14-12-21)28(25,26)22-9-5-1-2-6-10-22/h3-4,7-8,18H,1-2,5-6,9-14H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone has a molecular weight of 417.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 34343631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).