(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide

C23H31N3O3S — CID 9494294

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-16-6-8-18(3)21(14-16)24-23(27)20(5)25-10-12-26(13-11-25)30(28,29)22-15-17(2)7-9-19(22)4/h6-9,14-15,20H,10-13H2,1-5H3,(H,24,27)/t20-/m0/s1
InChIKeyVALKDRDLWHRCAQ-FQEVSTJZSA-N
MW429.59 g/mol
LogP3.25
Rot. Bonds5

About (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide

(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 9494294) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID9494294
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-16-6-8-18(3)21(14-16)24-23(27)20(5)25-10-12-26(13-11-25)30(28,29)22-15-17(2)7-9-19(22)4/h6-9,14-15,20H,10-13H2,1-5H3,(H,24,27)/t20-/m0/s1
InChIKeyVALKDRDLWHRCAQ-FQEVSTJZSA-N
XLogP3.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45354437
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932663
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24680007
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46674705
N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680009
N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110891637
(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
N-cyclopropyl-2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 46457701
4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide
CID 95320635

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide (CID 9494294) is (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is VALKDRDLWHRCAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-16-6-8-18(3)21(14-16)24-23(27)20(5)25-10-12-26(13-11-25)30(28,29)22-15-17(2)7-9-19(22)4/h6-9,14-15,20H,10-13H2,1-5H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 429.59 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 9494294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).