(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide

C20H25FN3O4S+ — CID 8512698

IUPAC(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H24FN3O4S/c1-15(20(25)22-17-8-4-5-9-18(17)28-2)23-11-13-24(14-12-23)29(26,27)19-10-6-3-7-16(19)21/h3-10,15H,11-14H2,1-2H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyTZLQGFIHYHCXRB-HNNXBMFYSA-O
MW422.50 g/mol
LogP0.75
Rot. Bonds6

About (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide

(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 8512698) has the molecular formula C20H25FN3O4S+ and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID8512698
Molecular FormulaC20H25FN3O4S+
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H24FN3O4S/c1-15(20(25)22-17-8-4-5-9-18(17)28-2)23-11-13-24(14-12-23)29(26,27)19-10-6-3-7-16(19)21/h3-10,15H,11-14H2,1-2H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyTZLQGFIHYHCXRB-HNNXBMFYSA-O
XLogP0.75
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2526338
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46801275
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512506
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide (CID 8512698) is (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is TZLQGFIHYHCXRB-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H24FN3O4S/c1-15(20(25)22-17-8-4-5-9-18(17)28-2)23-11-13-24(14-12-23)29(26,27)19-10-6-3-7-16(19)21/h3-10,15H,11-14H2,1-2H3,(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide?
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 422.50 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 8512698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).