(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C21H34N3O3S+ — CID 8514498

IUPAC(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)NC3CCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-16(2)18-8-10-20(11-9-18)28(26,27)24-14-12-23(13-15-24)17(3)21(25)22-19-6-4-5-7-19/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeyLTYFTIFQYZBGET-QGZVFWFLSA-O
MW408.59 g/mol
LogP1.15
Rot. Bonds6

About (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8514498) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8514498
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Name(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)NC3CCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-16(2)18-8-10-20(11-9-18)28(26,27)24-14-12-23(13-15-24)17(3)21(25)22-19-6-4-5-7-19/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeyLTYFTIFQYZBGET-QGZVFWFLSA-O
XLogP1.15
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710753
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8556538
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8796985
(2S)-N-cyclopropyl-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8710428
(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2454173
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8514498) is (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is CC(C)c1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)NC3CCCC3)CC2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is LTYFTIFQYZBGET-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-16(2)18-8-10-20(11-9-18)28(26,27)24-14-12-23(13-15-24)17(3)21(25)22-19-6-4-5-7-19/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 408.59 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8514498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).