(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C20H22FN4O3S+ — CID 2526338

IUPAC(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O3S/c1-15(20(26)23-17-6-4-5-16(13-17)14-22)24-9-11-25(12-10-24)29(27,28)19-8-3-2-7-18(19)21/h2-8,13,15H,9-12H2,1H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyUFHQBRXIFLRUHZ-HNNXBMFYSA-O
MW417.49 g/mol
LogP0.61
Rot. Bonds5

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

(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 2526338) has the molecular formula C20H22FN4O3S+ and a molecular weight of 417.49 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID2526338
Molecular FormulaC20H22FN4O3S+
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O3S/c1-15(20(26)23-17-6-4-5-16(13-17)14-22)24-9-11-25(12-10-24)29(27,28)19-8-3-2-7-18(19)21/h2-8,13,15H,9-12H2,1H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyUFHQBRXIFLRUHZ-HNNXBMFYSA-O
XLogP0.61
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 2526343
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512698
(2S)-N-(3-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493478
(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940266
(2S)-N-(3-cyanophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 2102796
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide
CID 25392666
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
N-(3-cyanophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4969649
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 2526338) is (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is UFHQBRXIFLRUHZ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H21FN4O3S/c1-15(20(26)23-17-6-4-5-16(13-17)14-22)24-9-11-25(12-10-24)29(27,28)19-8-3-2-7-18(19)21/h2-8,13,15H,9-12H2,1H3,(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 417.49 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2526338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).