1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine

C13H22N2O2S — CID 167040411

IUPAC1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCCS(=O)(=O)N1CCN(C2=CC(C)CC=C2)CC1
InChIInChI=1S/C13H22N2O2S/c1-3-18(16,17)15-9-7-14(8-10-15)13-6-4-5-12(2)11-13/h4,6,11-12H,3,5,7-10H2,1-2H3
InChIKeyPGXDNHSVGLMPQG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.43
Rot. Bonds3

About 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine

1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 167040411) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID167040411
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCCS(=O)(=O)N1CCN(C2=CC(C)CC=C2)CC1
InChIInChI=1S/C13H22N2O2S/c1-3-18(16,17)15-9-7-14(8-10-15)13-6-4-5-12(2)11-13/h4,6,11-12H,3,5,7-10H2,1-2H3
InChIKeyPGXDNHSVGLMPQG-UHFFFAOYSA-N
XLogP1.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 69557155
CID 69557155
CID 122651423
CID 122651423
CID 142591714
CID 142591714
CID 145402998
CID 145402998
CID 163896456
CID 163896456
CID 165018197
CID 165018197
CID 167040524
CID 167040524
CID 173070883
CID 173070883
CID 173071103
CID 173071103
CID 141821376
CID 141821376

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine (CID 167040411) is 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine is CCS(=O)(=O)N1CCN(C2=CC(C)CC=C2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is PGXDNHSVGLMPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-18(16,17)15-9-7-14(8-10-15)13-6-4-5-12(2)11-13/h4,6,11-12H,3,5,7-10H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine?
1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 270.40 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 167040411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).