1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine

C14H18F2N4O4S3 — CID 17022458

IUPAC1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H18F2N4O4S3/c1-10-13(11(2)20(17-10)14(15)16)27(23,24)19-7-5-18(6-8-19)26(21,22)12-4-3-9-25-12/h3-4,9,14H,5-8H2,1-2H3
InChIKeyDRKOBARFDRWRNX-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.65
Rot. Bonds5

About 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine

1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine (PubChem CID 17022458) has the molecular formula C14H18F2N4O4S3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine
PubChem CID17022458
Molecular FormulaC14H18F2N4O4S3
Molecular Weight440.52 g/mol
Exact Mass440.05
IUPAC Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H18F2N4O4S3/c1-10-13(11(2)20(17-10)14(15)16)27(23,24)19-7-5-18(6-8-19)26(21,22)12-4-3-9-25-12/h3-4,9,14H,5-8H2,1-2H3
InChIKeyDRKOBARFDRWRNX-UHFFFAOYSA-N
XLogP1.65
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-thiophen-2-ylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684932
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 17022690
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022436
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
1-[(1S)-1-(4-fluorophenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 8686758
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 46972416
(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine
CID 51853523
1-thiophen-2-ylsulfonylpiperidine
CID 765823
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19527538
1-(2-fluorophenyl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 51169067
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine?
The IUPAC name of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine (CID 17022458) is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine?
The InChIKey is DRKOBARFDRWRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O4S3/c1-10-13(11(2)20(17-10)14(15)16)27(23,24)19-7-5-18(6-8-19)26(21,22)12-4-3-9-25-12/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine?
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine has a molecular weight of 440.52 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine is sourced from PubChem (CID 17022458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).