[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol

C13H20N2O4S — CID 142841051

IUPAC[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol
SMILESCCC1CN(S(=O)(=O)c2ccccc2)CC(C(O)O)N1
InChIInChI=1S/C13H20N2O4S/c1-2-10-8-15(9-12(14-10)13(16)17)20(18,19)11-6-4-3-5-7-11/h3-7,10,12-14,16-17H,2,8-9H2,1H3
InChIKeyIFTOMZBJKWIKHN-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.26
Rot. Bonds4

About [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol

[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol (PubChem CID 142841051) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol
PubChem CID142841051
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol
SMILESCCC1CN(S(=O)(=O)c2ccccc2)CC(C(O)O)N1
InChIInChI=1S/C13H20N2O4S/c1-2-10-8-15(9-12(14-10)13(16)17)20(18,19)11-6-4-3-5-7-11/h3-7,10,12-14,16-17H,2,8-9H2,1H3
InChIKeyIFTOMZBJKWIKHN-UHFFFAOYSA-N
XLogP-0.26
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
[4-(benzenesulfonyl)-6-(hydroxymethyl)morpholin-2-yl]methanol
CID 18540374
4-(benzenesulfonyl)-2,6-bis(methoxymethyl)-1-methylpiperazine
CID 67277826
(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401958
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine
CID 177408132
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CID 19044688
(4R)-1,3-bis(benzenesulfonyl)-4-methylimidazolidine
CID 124927772

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol?
The IUPAC name of [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol (CID 142841051) is [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol.
What is the SMILES notation for [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol?
The canonical SMILES for [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol is CCC1CN(S(=O)(=O)c2ccccc2)CC(C(O)O)N1.
What is the InChIKey of [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol?
The InChIKey is IFTOMZBJKWIKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-10-8-15(9-12(14-10)13(16)17)20(18,19)11-6-4-3-5-7-11/h3-7,10,12-14,16-17H,2,8-9H2,1H3.
What are the key properties of [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol?
[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol has a molecular weight of 300.38 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol is sourced from PubChem (CID 142841051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).