1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium

C21H30ClN2O3S+ — CID 7290357

IUPAC1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29ClN2O3S/c1-27-19-3-2-18(22)11-20(19)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3/p+1
InChIKeyDUKKLCXROMDWSL-UHFFFAOYSA-O
MW426.00 g/mol
LogP2.21
Rot. Bonds4

About 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium

1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium (PubChem CID 7290357) has the molecular formula C21H30ClN2O3S+ and a molecular weight of 426.00 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium
PubChem CID7290357
Molecular FormulaC21H30ClN2O3S+
Molecular Weight426.00 g/mol
Exact Mass425.17
IUPAC Name1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29ClN2O3S/c1-27-19-3-2-18(22)11-20(19)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3/p+1
InChIKeyDUKKLCXROMDWSL-UHFFFAOYSA-O
XLogP2.21
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium (CID 7290357) is 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium is COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium?
The InChIKey is DUKKLCXROMDWSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29ClN2O3S/c1-27-19-3-2-18(22)11-20(19)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3/p+1.
What are the key properties of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium?
1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium has a molecular weight of 426.00 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 7290357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).