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

C18H28N3O3S+ — CID 8599792

IUPAC(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H27N3O3S/c1-3-19-18(22)14(2)20-9-11-21(12-10-20)25(23,24)17-8-7-15-5-4-6-16(15)13-17/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,22)/p+1/t14-/m1/s1
InChIKeyYHJGIDVGPYMWEH-CQSZACIVSA-O
MW366.51 g/mol
LogP-0.41
Rot. Bonds5

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

(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide (PubChem CID 8599792) has the molecular formula C18H28N3O3S+ and a molecular weight of 366.51 g/mol. Its IUPAC name is (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
PubChem CID8599792
Molecular FormulaC18H28N3O3S+
Molecular Weight366.51 g/mol
Exact Mass366.18
IUPAC Name(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H27N3O3S/c1-3-19-18(22)14(2)20-9-11-21(12-10-20)25(23,24)17-8-7-15-5-4-6-16(15)13-17/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,22)/p+1/t14-/m1/s1
InChIKeyYHJGIDVGPYMWEH-CQSZACIVSA-O
XLogP-0.41
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-ethylpropanamide
CID 8599795
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 9257890
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8556538
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8599780
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257905
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257910
(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
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]piperidine-4-carboxamide
CID 120653739
(2S)-N-ethyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 8802711
(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689073

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide?
The IUPAC name of (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide (CID 8599792) is (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide is CCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide?
The InChIKey is YHJGIDVGPYMWEH-CQSZACIVSA-O. The full InChI is InChI=1S/C18H27N3O3S/c1-3-19-18(22)14(2)20-9-11-21(12-10-20)25(23,24)17-8-7-15-5-4-6-16(15)13-17/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,22)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide?
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide has a molecular weight of 366.51 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 8599792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).