(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide

C23H32N3O3S+ — CID 9493647

IUPAC(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-17-5-8-21(9-6-17)16-24-23(27)20(4)25-11-13-26(14-12-25)30(28,29)22-10-7-18(2)19(3)15-22/h5-10,15,20H,11-14,16H2,1-4H3,(H,24,27)/p+1/t20-/m1/s1
InChIKeyFYKNDASDNOTRNP-HXUWFJFHSA-O
MW430.59 g/mol
LogP1.21
Rot. Bonds6

About (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide

(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 9493647) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID9493647
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-17-5-8-21(9-6-17)16-24-23(27)20(4)25-11-13-26(14-12-25)30(28,29)22-10-7-18(2)19(3)15-22/h5-10,15,20H,11-14,16H2,1-4H3,(H,24,27)/p+1/t20-/m1/s1
InChIKeyFYKNDASDNOTRNP-HXUWFJFHSA-O
XLogP1.21
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
CID 38124186
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8758076
2-amino-2-(4-methylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide;hydrochloride
CID 120667581
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
CID 38951767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 9493647) is (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is FYKNDASDNOTRNP-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-17-5-8-21(9-6-17)16-24-23(27)20(4)25-11-13-26(14-12-25)30(28,29)22-10-7-18(2)19(3)15-22/h5-10,15,20H,11-14,16H2,1-4H3,(H,24,27)/p+1/t20-/m1/s1.
What are the key properties of (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide?
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 430.59 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 9493647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).