N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide

C21H25ClFN3O3S — CID 24680009

IUPACN-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc(Cl)cc3F)CC2)c(C)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-14-4-7-20(15(2)12-14)30(28,29)26-10-8-25(9-11-26)16(3)21(27)24-19-6-5-17(22)13-18(19)23/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,27)
InChIKeyNVFSJMCNDMQIHZ-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.43
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide

N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 24680009) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID24680009
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc(Cl)cc3F)CC2)c(C)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-14-4-7-20(15(2)12-14)30(28,29)26-10-8-25(9-11-26)16(3)21(27)24-19-6-5-17(22)13-18(19)23/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,27)
InChIKeyNVFSJMCNDMQIHZ-UHFFFAOYSA-N
XLogP3.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24680007
(2S)-N-(4-acetylphenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2368604
N-(tert-butylcarbamoyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680027
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 46630871
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55430844
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430814
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46631399
2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4849536

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide (CID 24680009) is N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc(Cl)cc3F)CC2)c(C)c1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is NVFSJMCNDMQIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-14-4-7-20(15(2)12-14)30(28,29)26-10-8-25(9-11-26)16(3)21(27)24-19-6-5-17(22)13-18(19)23/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 453.97 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 24680009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).