2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C14H19F2N3O4S — CID 47015468

IUPAC2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CNc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C14H19F2N3O4S/c1-24(21,22)19-8-6-18(7-9-19)13(20)10-17-11-2-4-12(5-3-11)23-14(15)16/h2-5,14,17H,6-10H2,1H3
InChIKeyFIKWUAOJACOXJQ-UHFFFAOYSA-N
MW363.39 g/mol
LogP0.80
Rot. Bonds6

About 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 47015468) has the molecular formula C14H19F2N3O4S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID47015468
Molecular FormulaC14H19F2N3O4S
Molecular Weight363.39 g/mol
Exact Mass363.11
IUPAC Name2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CNc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C14H19F2N3O4S/c1-24(21,22)19-8-6-18(7-9-19)13(20)10-17-11-2-4-12(5-3-11)23-14(15)16/h2-5,14,17H,6-10H2,1H3
InChIKeyFIKWUAOJACOXJQ-UHFFFAOYSA-N
XLogP0.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
2-[4-(difluoromethoxy)anilino]-1-piperidin-1-ylethanone
CID 43217862
N,N-diethyl-4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]benzenesulfonamide
CID 30538950
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 28969825
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55471148
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
CID 110809986
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
N-carbamoyl-2-[4-(difluoromethoxy)anilino]acetamide
CID 43089723
4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723179
2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996019
2-[4-(4-methoxyphenyl)phenyl]-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 145307970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 47015468) is 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CNc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is FIKWUAOJACOXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O4S/c1-24(21,22)19-8-6-18(7-9-19)13(20)10-17-11-2-4-12(5-3-11)23-14(15)16/h2-5,14,17H,6-10H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 363.39 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 47015468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).