(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

C23H36N3O3S+ — CID 9257905

IUPAC(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
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1
InChIInChI=1S/C23H35N3O3S/c1-17-13-18(2)16-25(15-17)23(27)19(3)24-9-11-26(12-10-24)30(28,29)22-8-7-20-5-4-6-21(20)14-22/h7-8,14,17-19H,4-6,9-13,15-16H2,1-3H3/p+1/t17-,18+,19-/m1/s1
InChIKeyNRWGMQUSYGTYFF-CEXWTWQISA-O
MW434.63 g/mol
LogP0.96
Rot. Bonds4

About (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

(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 (PubChem CID 9257905) has the molecular formula C23H36N3O3S+ and a molecular weight of 434.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9257905
Molecular FormulaC23H36N3O3S+
Molecular Weight434.63 g/mol
Exact Mass434.25
IUPAC Name(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
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1
InChIInChI=1S/C23H35N3O3S/c1-17-13-18(2)16-25(15-17)23(27)19(3)24-9-11-26(12-10-24)30(28,29)22-8-7-20-5-4-6-21(20)14-22/h7-8,14,17-19H,4-6,9-13,15-16H2,1-3H3/p+1/t17-,18+,19-/m1/s1
InChIKeyNRWGMQUSYGTYFF-CEXWTWQISA-O
XLogP0.96
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8742764
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 9257890
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8599780
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540280
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8556538
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8540286
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)-4-methylpiperazine
CID 32737600
(2S)-2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119687812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1.
What is the InChIKey of (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?
The InChIKey is NRWGMQUSYGTYFF-CEXWTWQISA-O. The full InChI is InChI=1S/C23H35N3O3S/c1-17-13-18(2)16-25(15-17)23(27)19(3)24-9-11-26(12-10-24)30(28,29)22-8-7-20-5-4-6-21(20)14-22/h7-8,14,17-19H,4-6,9-13,15-16H2,1-3H3/p+1/t17-,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.63 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 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]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 9257905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).