[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone

C21H20F2N4O3S — CID 31425892

IUPAC[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-15-8-9-24-27(15)18-5-2-16(3-6-18)21(28)25-10-12-26(13-11-25)31(29,30)20-7-4-17(22)14-19(20)23/h2-9,14H,10-13H2,1H3
InChIKeyDMBQECOXBRIKRO-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.61
Rot. Bonds4

About [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 31425892) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
PubChem CID31425892
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-15-8-9-24-27(15)18-5-2-16(3-6-18)21(28)25-10-12-26(13-11-25)31(29,30)20-7-4-17(22)14-19(20)23/h2-9,14H,10-13H2,1H3
InChIKeyDMBQECOXBRIKRO-UHFFFAOYSA-N
XLogP2.61
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26814319
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 17425720
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 9036784
azocan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 17395851
3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
CID 39966533
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 27676789
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 26381982
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810584

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone (CID 31425892) is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone is Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is DMBQECOXBRIKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-15-8-9-24-27(15)18-5-2-16(3-6-18)21(28)25-10-12-26(13-11-25)31(29,30)20-7-4-17(22)14-19(20)23/h2-9,14H,10-13H2,1H3.
What are the key properties of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 446.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 31425892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).