(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C22H28N3O3S+ — CID 9493979

IUPAC(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3S/c1-17(22(26)23-20-11-10-18-6-5-7-19(18)16-20)24-12-14-25(15-13-24)29(27,28)21-8-3-2-4-9-21/h2-4,8-11,16-17H,5-7,12-15H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyBMHWCXMFMLBHIU-QGZVFWFLSA-O
MW414.55 g/mol
LogP1.09
Rot. Bonds5

About (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 9493979) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
PubChem CID9493979
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3S/c1-17(22(26)23-20-11-10-18-6-5-7-19(18)16-20)24-12-14-25(15-13-24)29(27,28)21-8-3-2-4-9-21/h2-4,8-11,16-17H,5-7,12-15H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyBMHWCXMFMLBHIU-QGZVFWFLSA-O
XLogP1.09
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493976
(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-(4-methoxyphenyl)propanamide
CID 9493902
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431556
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 9257890
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8556538
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8599780

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 9493979) is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.
What is the SMILES notation for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The canonical SMILES for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is C[C@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The InChIKey is BMHWCXMFMLBHIU-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-17(22(26)23-20-11-10-18-6-5-7-19(18)16-20)24-12-14-25(15-13-24)29(27,28)21-8-3-2-4-9-21/h2-4,8-11,16-17H,5-7,12-15H2,1H3,(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 414.55 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 9493979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).