(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide

C21H25ClN3O2S+ — CID 9357312

IUPAC(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClN3O2S/c1-15(20(26)23-18-9-5-6-10-19(18)28-2)24-11-13-25(14-12-24)21(27)16-7-3-4-8-17(16)22/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyYJHWWGHQOPRTSX-HNNXBMFYSA-O
MW418.97 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide

(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 9357312) has the molecular formula C21H25ClN3O2S+ and a molecular weight of 418.97 g/mol. Its IUPAC name is (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID9357312
Molecular FormulaC21H25ClN3O2S+
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Name(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClN3O2S/c1-15(20(26)23-18-9-5-6-10-19(18)28-2)24-11-13-25(14-12-24)21(27)16-7-3-4-8-17(16)22/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyYJHWWGHQOPRTSX-HNNXBMFYSA-O
XLogP2.43
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 9460387
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 9223233
N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
CID 55627241
(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248274
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
2-(4-chloro-3-methylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 2995669
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
(2S)-2-(2-chlorophenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 40796739
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide (CID 9357312) is (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is YJHWWGHQOPRTSX-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24ClN3O2S/c1-15(20(26)23-18-9-5-6-10-19(18)28-2)24-11-13-25(14-12-24)21(27)16-7-3-4-8-17(16)22/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 418.97 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 9357312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).