1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium

C18H27N2O2S+ — CID 11905594

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-14-2-6-17(7-3-14)23(21,22)20-10-8-19(9-11-20)18-13-15-4-5-16(18)12-15/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3/p+1/t15-,16+,18+/m0/s1
InChIKeyKYDNJCDNCBBPRQ-LZLYRXPVSA-O
MW335.49 g/mol
LogP1.07
Rot. Bonds3

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (PubChem CID 11905594) has the molecular formula C18H27N2O2S+ and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
PubChem CID11905594
Molecular FormulaC18H27N2O2S+
Molecular Weight335.49 g/mol
Exact Mass335.18
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-14-2-6-17(7-3-14)23(21,22)20-10-8-19(9-11-20)18-13-15-4-5-16(18)12-15/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3/p+1/t15-,16+,18+/m0/s1
InChIKeyKYDNJCDNCBBPRQ-LZLYRXPVSA-O
XLogP1.07
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium with MolForge

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Related Compounds

1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium
CID 11878969
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 22202118
(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922540
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
(3S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765426
(3R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765425
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (CID 11905594) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium is Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is KYDNJCDNCBBPRQ-LZLYRXPVSA-O. The full InChI is InChI=1S/C18H26N2O2S/c1-14-2-6-17(7-3-14)23(21,22)20-10-8-19(9-11-20)18-13-15-4-5-16(18)12-15/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3/p+1/t15-,16+,18+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 335.49 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 11905594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).