(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide

C21H28N3O3S+ — CID 2656181

IUPAC(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-16-9-10-20(15-17(16)2)28(26,27)24-13-11-23(12-14-24)18(3)21(25)22-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyFHDCKMQHDRVTAX-SFHVURJKSA-O
MW402.54 g/mol
LogP1.22
Rot. Bonds5

About (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide

(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide (PubChem CID 2656181) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
PubChem CID2656181
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-16-9-10-20(15-17(16)2)28(26,27)24-13-11-23(12-14-24)18(3)21(25)22-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyFHDCKMQHDRVTAX-SFHVURJKSA-O
XLogP1.22
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 55351317
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide (CID 2656181) is (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide is Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3)CC2)cc1C.
What is the InChIKey of (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The InChIKey is FHDCKMQHDRVTAX-SFHVURJKSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-16-9-10-20(15-17(16)2)28(26,27)24-13-11-23(12-14-24)18(3)21(25)22-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide has a molecular weight of 402.54 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 2656181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).