N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide

C20H22ClF2N3O3S — CID 55430844

IUPACN-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H22ClF2N3O3S/c1-13-6-7-15(21)12-18(13)24-20(27)14(2)25-8-10-26(11-9-25)30(28,29)19-16(22)4-3-5-17(19)23/h3-7,12,14H,8-11H2,1-2H3,(H,24,27)
InChIKeyYDVMJFJXYNBQBQ-UHFFFAOYSA-N
MW457.93 g/mol
LogP3.26
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide

N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 55430844) has the molecular formula C20H22ClF2N3O3S and a molecular weight of 457.93 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID55430844
Molecular FormulaC20H22ClF2N3O3S
Molecular Weight457.93 g/mol
Exact Mass457.10
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H22ClF2N3O3S/c1-13-6-7-15(21)12-18(13)24-20(27)14(2)25-8-10-26(11-9-25)30(28,29)19-16(22)4-3-5-17(19)23/h3-7,12,14H,8-11H2,1-2H3,(H,24,27)
InChIKeyYDVMJFJXYNBQBQ-UHFFFAOYSA-N
XLogP3.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
(2S)-N-(5-chloro-2-methylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 9442745
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]propanamide
CID 9445035
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
2-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46681683
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4849536
N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680009
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 55354654
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide (CID 55430844) is N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is YDVMJFJXYNBQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O3S/c1-13-6-7-15(21)12-18(13)24-20(27)14(2)25-8-10-26(11-9-25)30(28,29)19-16(22)4-3-5-17(19)23/h3-7,12,14H,8-11H2,1-2H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 457.93 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 55430844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).