(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide

C19H22F2N3O3S+ — CID 9493941

IUPAC(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21F2N3O3S/c1-14(19(25)22-18-16(20)8-5-9-17(18)21)23-10-12-24(13-11-23)28(26,27)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyARXUEEZFNGFTAJ-AWEZNQCLSA-O
MW410.47 g/mol
LogP0.88
Rot. Bonds5

About (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide (PubChem CID 9493941) has the molecular formula C19H22F2N3O3S+ and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
PubChem CID9493941
Molecular FormulaC19H22F2N3O3S+
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21F2N3O3S/c1-14(19(25)22-18-16(20)8-5-9-17(18)21)23-10-12-24(13-11-23)28(26,27)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyARXUEEZFNGFTAJ-AWEZNQCLSA-O
XLogP0.88
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493976
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide (CID 9493941) is (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide is C[C@@H](C(=O)Nc1c(F)cccc1F)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
The InChIKey is ARXUEEZFNGFTAJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H21F2N3O3S/c1-14(19(25)22-18-16(20)8-5-9-17(18)21)23-10-12-24(13-11-23)28(26,27)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,22,25)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide?
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide has a molecular weight of 410.47 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 9493941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).