(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide

C16H22ClFN3O3S+ — CID 8710855

IUPAC(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFN3O3S/c1-11(16(22)19-12-2-3-12)20-6-8-21(9-7-20)25(23,24)13-4-5-15(18)14(17)10-13/h4-5,10-12H,2-3,6-9H2,1H3,(H,19,22)/p+1/t11-/m0/s1
InChIKeyGCWLPJABPUGSOO-NSHDSACASA-O
MW390.89 g/mol
LogP0.04
Rot. Bonds5

About (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide

(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide (PubChem CID 8710855) has the molecular formula C16H22ClFN3O3S+ and a molecular weight of 390.89 g/mol. Its IUPAC name is (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
PubChem CID8710855
Molecular FormulaC16H22ClFN3O3S+
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Name(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFN3O3S/c1-11(16(22)19-12-2-3-12)20-6-8-21(9-7-20)25(23,24)13-4-5-15(18)14(17)10-13/h4-5,10-12H,2-3,6-9H2,1H3,(H,19,22)/p+1/t11-/m0/s1
InChIKeyGCWLPJABPUGSOO-NSHDSACASA-O
XLogP0.04
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 8710856
(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710753
2-(3-chloro-4-fluorophenyl)sulfonyl-N-cyclopropylpropanamide
CID 47218027
(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-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2S)-N-cyclopropyl-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8710428
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide (CID 8710855) is (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide is C[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
The InChIKey is GCWLPJABPUGSOO-NSHDSACASA-O. The full InChI is InChI=1S/C16H21ClFN3O3S/c1-11(16(22)19-12-2-3-12)20-6-8-21(9-7-20)25(23,24)13-4-5-15(18)14(17)10-13/h4-5,10-12H,2-3,6-9H2,1H3,(H,19,22)/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide?
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide has a molecular weight of 390.89 g/mol, XLogP of 0.04, 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-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 8710855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).