1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine

C21H29FN2O3S — CID 2951004

IUPAC1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(F)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29FN2O3S/c1-27-19-11-18(22)2-3-20(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
InChIKeyWEESSCCYGRDPCI-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.11
Rot. Bonds4

About 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine

1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine (PubChem CID 2951004) has the molecular formula C21H29FN2O3S and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine
PubChem CID2951004
Molecular FormulaC21H29FN2O3S
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC Name1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(F)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29FN2O3S/c1-27-19-11-18(22)2-3-20(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
InChIKeyWEESSCCYGRDPCI-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 3154503
CID 3154503
CID 3239959
CID 3239959
CID 3930768
CID 3930768
CID 2978550
CID 2978550
CID 57398009
CID 57398009
CID 10114811
CID 10114811
CID 1075100
CID 1075100
CID 168340989
CID 168340989
CID 3973321
CID 3973321
CID 4236068
CID 4236068
CID 3719423
CID 3719423
CID 168340987
CID 168340987

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine (CID 2951004) is 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine is COc1cc(F)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine?
The InChIKey is WEESSCCYGRDPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3S/c1-27-19-11-18(22)2-3-20(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.
What are the key properties of 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine?
1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine has a molecular weight of 408.54 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-(4-fluoro-2-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 2951004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).