(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide

C18H26N3O4S+ — CID 8710753

IUPAC(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)cc1
InChIInChI=1S/C18H25N3O4S/c1-13(18(23)19-16-5-6-16)20-9-11-21(12-10-20)26(24,25)17-7-3-15(4-8-17)14(2)22/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyMMTFYXFVYLDIQY-ZDUSSCGKSA-O
MW380.49 g/mol
LogP-0.55
Rot. Bonds6

About (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide

(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide (PubChem CID 8710753) has the molecular formula C18H26N3O4S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
PubChem CID8710753
Molecular FormulaC18H26N3O4S+
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)cc1
InChIInChI=1S/C18H25N3O4S/c1-13(18(23)19-16-5-6-16)20-9-11-21(12-10-20)26(24,25)17-7-3-15(4-8-17)14(2)22/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyMMTFYXFVYLDIQY-ZDUSSCGKSA-O
XLogP-0.55
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
(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)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8762061
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2S)-N-cyclopropyl-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8710428
(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)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide (CID 8710753) is (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide is CC(=O)c1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
The InChIKey is MMTFYXFVYLDIQY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H25N3O4S/c1-13(18(23)19-16-5-6-16)20-9-11-21(12-10-20)26(24,25)17-7-3-15(4-8-17)14(2)22/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,19,23)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide has a molecular weight of 380.49 g/mol, XLogP of -0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 8710753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).