(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one

C22H28N3O3S+ — CID 9443203

IUPAC(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3S/c1-18(22(26)25-12-11-20-9-5-6-10-21(20)25)23-13-15-24(16-14-23)29(27,28)17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3/p+1/t18-/m0/s1
InChIKeyVEHPPCWPQNMGJN-SFHVURJKSA-O
MW414.55 g/mol
LogP0.69
Rot. Bonds5

About (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one

(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 9443203) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID9443203
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3S/c1-18(22(26)25-12-11-20-9-5-6-10-21(20)25)23-13-15-24(16-14-23)29(27,28)17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3/p+1/t18-/m0/s1
InChIKeyVEHPPCWPQNMGJN-SFHVURJKSA-O
XLogP0.69
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
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CID 2439042
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8512419
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CID 8711888
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
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(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
CID 9443239
2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9436621
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813
N-(2-chlorophenyl)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434400
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9267256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 9443203) is (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2ccccc21)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is VEHPPCWPQNMGJN-SFHVURJKSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-18(22(26)25-12-11-20-9-5-6-10-21(20)25)23-13-15-24(16-14-23)29(27,28)17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 414.55 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 9443203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).