N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide

C22H25F2N3O4S — CID 55376848

IUPACN-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(C)c1
InChIInChI=1S/C22H25F2N3O4S/c1-15-3-6-20(16(2)13-15)32(30,31)27-11-9-26(10-12-27)21(28)7-8-25-22(29)18-5-4-17(23)14-19(18)24/h3-6,13-14H,7-12H2,1-2H3,(H,25,29)
InChIKeyXCSKLDFVKJTLAX-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.23
Rot. Bonds6

About N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 55376848) has the molecular formula C22H25F2N3O4S and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID55376848
Molecular FormulaC22H25F2N3O4S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC NameN-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(C)c1
InChIInChI=1S/C22H25F2N3O4S/c1-15-3-6-20(16(2)13-15)32(30,31)27-11-9-26(10-12-27)21(28)7-8-25-22(29)18-5-4-17(23)14-19(18)24/h3-6,13-14H,7-12H2,1-2H3,(H,25,29)
InChIKeyXCSKLDFVKJTLAX-UHFFFAOYSA-N
XLogP2.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]furan-3-carboxamide
CID 38699898
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811098
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 26959613
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 38336408
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 43018890
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide (CID 55376848) is N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(C)c1.
What is the InChIKey of N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is XCSKLDFVKJTLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S/c1-15-3-6-20(16(2)13-15)32(30,31)27-11-9-26(10-12-27)21(28)7-8-25-22(29)18-5-4-17(23)14-19(18)24/h3-6,13-14H,7-12H2,1-2H3,(H,25,29).
What are the key properties of N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 465.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55376848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).