1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium

C19H27N2O3S+ — CID 18389749

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C19H26N2O3S/c1-24-18-4-6-19(7-5-18)25(22,23)21-10-8-20(9-11-21)14-17-13-15-2-3-16(17)12-15/h2-7,15-17H,8-14H2,1H3/p+1/t15-,16-,17+/m0/s1
InChIKeyGOQKTRCRRQDRHQ-YESZJQIVSA-O
MW363.50 g/mol
LogP0.80
Rot. Bonds5

About 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium (PubChem CID 18389749) has the molecular formula C19H27N2O3S+ and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
PubChem CID18389749
Molecular FormulaC19H27N2O3S+
Molecular Weight363.50 g/mol
Exact Mass363.17
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C19H26N2O3S/c1-24-18-4-6-19(7-5-18)25(22,23)21-10-8-20(9-11-21)14-17-13-15-2-3-16(17)12-15/h2-7,15-17H,8-14H2,1H3/p+1/t15-,16-,17+/m0/s1
InChIKeyGOQKTRCRRQDRHQ-YESZJQIVSA-O
XLogP0.80
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 11860054
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methoxybenzenesulfonamide
CID 3732053
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 11861969
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 11897640
(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 9322006
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
1-(4-methoxyphenyl)sulfonyl-4-(2-methylpropoxy)piperidine
CID 87024962

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium (CID 18389749) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium is COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The InChIKey is GOQKTRCRRQDRHQ-YESZJQIVSA-O. The full InChI is InChI=1S/C19H26N2O3S/c1-24-18-4-6-19(7-5-18)25(22,23)21-10-8-20(9-11-21)14-17-13-15-2-3-16(17)12-15/h2-7,15-17H,8-14H2,1H3/p+1/t15-,16-,17+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium has a molecular weight of 363.50 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 18389749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).