N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

C22H27F2N3O3S — CID 133162594

IUPACN-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)C(C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C22H27F2N3O3S/c1-15-6-5-7-21(16(15)2)25-10-12-26(13-11-25)22(28)17(3)27(31(4,29)30)18-8-9-19(23)20(24)14-18/h5-9,14,17H,10-13H2,1-4H3
InChIKeyKNWASONXNIKMIM-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.08
Rot. Bonds5

About N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 133162594) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
PubChem CID133162594
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC NameN-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)C(C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C22H27F2N3O3S/c1-15-6-5-7-21(16(15)2)25-10-12-26(13-11-25)22(28)17(3)27(31(4,29)30)18-8-9-19(23)20(24)14-18/h5-9,14,17H,10-13H2,1-4H3
InChIKeyKNWASONXNIKMIM-UHFFFAOYSA-N
XLogP3.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
CID 41149870
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075
N-(4-chlorophenyl)-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561130
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 132671968
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387
N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 1163510
N-(4-chlorophenyl)-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561149
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 1252806
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 2967691
N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2972905
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (CID 133162594) is N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is Cc1cccc(N2CCN(C(=O)C(C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)c1C.
What is the InChIKey of N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is KNWASONXNIKMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-15-6-5-7-21(16(15)2)25-10-12-26(13-11-25)22(28)17(3)27(31(4,29)30)18-8-9-19(23)20(24)14-18/h5-9,14,17H,10-13H2,1-4H3.
What are the key properties of N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 451.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 133162594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).