N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide

C22H27F2N3O3S — CID 55930286

IUPACN-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NC(C)Cc3c(F)cccc3F)CC2)c1
InChIInChI=1S/C22H27F2N3O3S/c1-15-7-8-16(2)21(13-15)31(29,30)27-11-9-26(10-12-27)22(28)25-17(3)14-18-19(23)5-4-6-20(18)24/h4-8,13,17H,9-12,14H2,1-3H3,(H,25,28)
InChIKeyDFSRXFYYNUEXBG-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.23
Rot. Bonds5

About N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide

N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 55930286) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID55930286
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC NameN-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NC(C)Cc3c(F)cccc3F)CC2)c1
InChIInChI=1S/C22H27F2N3O3S/c1-15-7-8-16(2)21(13-15)31(29,30)27-11-9-26(10-12-27)22(28)25-17(3)14-18-19(23)5-4-6-20(18)24/h4-8,13,17H,9-12,14H2,1-3H3,(H,25,28)
InChIKeyDFSRXFYYNUEXBG-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,6-difluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 60541693
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
4-(2,5-dimethylphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 6466224
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7979878
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride
CID 55472747
N-(1-cyclopropylethyl)-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17449698
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
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide (CID 55930286) is N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NC(C)Cc3c(F)cccc3F)CC2)c1.
What is the InChIKey of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is DFSRXFYYNUEXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-15-7-8-16(2)21(13-15)31(29,30)27-11-9-26(10-12-27)22(28)25-17(3)14-18-19(23)5-4-6-20(18)24/h4-8,13,17H,9-12,14H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide?
N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 55930286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).