(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide

C19H32N3O3S+ — CID 8621312

IUPAC(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H31N3O3S/c1-15(18(23)20(5)6)21-11-13-22(14-12-21)26(24,25)17-9-7-16(8-10-17)19(2,3)4/h7-10,15H,11-14H2,1-6H3/p+1/t15-/m0/s1
InChIKeyUDOXRJCMGZWPIS-HNNXBMFYSA-O
MW382.55 g/mol
LogP0.35
Rot. Bonds4

About (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide

(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide (PubChem CID 8621312) has the molecular formula C19H32N3O3S+ and a molecular weight of 382.55 g/mol. Its IUPAC name is (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
PubChem CID8621312
Molecular FormulaC19H32N3O3S+
Molecular Weight382.55 g/mol
Exact Mass382.22
IUPAC Name(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H31N3O3S/c1-15(18(23)20(5)6)21-11-13-22(14-12-21)26(24,25)17-9-7-16(8-10-17)19(2,3)4/h7-10,15H,11-14H2,1-6H3/p+1/t15-/m0/s1
InChIKeyUDOXRJCMGZWPIS-HNNXBMFYSA-O
XLogP0.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide (CID 8621312) is (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide is C[C@@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The InChIKey is UDOXRJCMGZWPIS-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H31N3O3S/c1-15(18(23)20(5)6)21-11-13-22(14-12-21)26(24,25)17-9-7-16(8-10-17)19(2,3)4/h7-10,15H,11-14H2,1-6H3/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide has a molecular weight of 382.55 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 8621312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).