2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C14H17F2N3O5S — CID 55471148

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CNc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C14H17F2N3O5S/c1-25(21,22)19-6-4-18(5-7-19)13(20)9-17-10-2-3-11-12(8-10)24-14(15,16)23-11/h2-3,8,17H,4-7,9H2,1H3
InChIKeyHZTPZFSHVDZHRZ-UHFFFAOYSA-N
MW377.37 g/mol
LogP0.52
Rot. Bonds4

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 55471148) has the molecular formula C14H17F2N3O5S and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID55471148
Molecular FormulaC14H17F2N3O5S
Molecular Weight377.37 g/mol
Exact Mass377.09
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CNc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C14H17F2N3O5S/c1-25(21,22)19-6-4-18(5-7-19)13(20)9-17-10-2-3-11-12(8-10)24-14(15,16)23-11/h2-3,8,17H,4-7,9H2,1H3
InChIKeyHZTPZFSHVDZHRZ-UHFFFAOYSA-N
XLogP0.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylsulfonylpiperazin-1-yl)ethanone
CID 47015468
N,N-diethyl-4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]benzenesulfonamide
CID 30538950
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide
CID 166188024
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 95312643
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine
CID 106723033
2-(4-methylsulfonylanilino)-1-morpholin-4-ylethanone
CID 28579517
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
CID 60673317

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 55471148) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CNc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is HZTPZFSHVDZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O5S/c1-25(21,22)19-6-4-18(5-7-19)13(20)9-17-10-2-3-11-12(8-10)24-14(15,16)23-11/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 377.37 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55471148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).