1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride

C18H40Cl2N6O4S2 — CID 159120920

IUPAC1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride
SMILESCCN1CC(N2CCC(S(N)(=O)=O)CC2)C1.Cl.Cl.NS(=O)(=O)C1CCN(C2CNC2)CC1
InChIInChI=1S/C10H21N3O2S.C8H17N3O2S.2ClH/c1-2-12-7-9(8-12)13-5-3-10(4-6-13)16(11,14)15;9-14(12,13)8-1-3-11(4-2-8)7-5-10-6-7;;/h9-10H,2-8H2,1H3,(H2,11,14,15);7-8,10H,1-6H2,(H2,9,12,13);2*1H
InChIKeyZALLYZVLTJRJRW-UHFFFAOYSA-N
MW539.60 g/mol
LogP-1.00
Rot. Bonds5

About 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride

1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride (PubChem CID 159120920) has the molecular formula C18H40Cl2N6O4S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride
PubChem CID159120920
Molecular FormulaC18H40Cl2N6O4S2
Molecular Weight539.60 g/mol
Exact Mass538.19
IUPAC Name1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride
SMILESCCN1CC(N2CCC(S(N)(=O)=O)CC2)C1.Cl.Cl.NS(=O)(=O)C1CCN(C2CNC2)CC1
InChIInChI=1S/C10H21N3O2S.C8H17N3O2S.2ClH/c1-2-12-7-9(8-12)13-5-3-10(4-6-13)16(11,14)15;9-14(12,13)8-1-3-11(4-2-8)7-5-10-6-7;;/h9-10H,2-8H2,1H3,(H2,11,14,15);7-8,10H,1-6H2,(H2,9,12,13);2*1H
InChIKeyZALLYZVLTJRJRW-UHFFFAOYSA-N
XLogP-1.00
TPSA142.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
The IUPAC name of 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride (CID 159120920) is 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride.
What is the SMILES notation for 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
The canonical SMILES for 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride is CCN1CC(N2CCC(S(N)(=O)=O)CC2)C1.Cl.Cl.NS(=O)(=O)C1CCN(C2CNC2)CC1.
What is the InChIKey of 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
The InChIKey is ZALLYZVLTJRJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S.C8H17N3O2S.2ClH/c1-2-12-7-9(8-12)13-5-3-10(4-6-13)16(11,14)15;9-14(12,13)8-1-3-11(4-2-8)7-5-10-6-7;;/h9-10H,2-8H2,1H3,(H2,11,14,15);7-8,10H,1-6H2,(H2,9,12,13);2*1H.
What are the key properties of 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride has a molecular weight of 539.60 g/mol, XLogP of -1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride is sourced from PubChem (CID 159120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).