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

C18H28N3O3S+ — CID 8599780

IUPAC(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H27N3O3S/c1-14(18(22)19(2)3)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,4-6,9-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNXBFAPYTFMZRKJ-AWEZNQCLSA-O
MW366.51 g/mol
LogP-0.46
Rot. Bonds4

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

(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide (PubChem CID 8599780) has the molecular formula C18H28N3O3S+ and a molecular weight of 366.51 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
PubChem CID8599780
Molecular FormulaC18H28N3O3S+
Molecular Weight366.51 g/mol
Exact Mass366.18
IUPAC Name(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H27N3O3S/c1-14(18(22)19(2)3)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,4-6,9-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNXBFAPYTFMZRKJ-AWEZNQCLSA-O
XLogP-0.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 9257890
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8556538
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8621312
(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
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8694803
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
(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
4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55682484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide (CID 8599780) is (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide is C[C@@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The InChIKey is NXBFAPYTFMZRKJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H27N3O3S/c1-14(18(22)19(2)3)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,4-6,9-12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide has a molecular weight of 366.51 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 8599780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).