1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride

C22H48Cl2N6O5S2 — CID 157188338

IUPAC1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride
SMILESCC(C)=O.CC(C)N1CC(N2CCC(S(N)(=O)=O)CC2)C1.Cl.Cl.NS(=O)(=O)C1CCN(C2CNC2)CC1
InChIInChI=1S/C11H23N3O2S.C8H17N3O2S.C3H6O.2ClH/c1-9(2)14-7-10(8-14)13-5-3-11(4-6-13)17(12,15)16;9-14(12,13)8-1-3-11(4-2-8)7-5-10-6-7;1-3(2)4;;/h9-11H,3-8H2,1-2H3,(H2,12,15,16);7-8,10H,1-6H2,(H2,9,12,13);1-2H3;2*1H
InChIKeyZUKMHMOMTRXZFI-UHFFFAOYSA-N
MW611.70 g/mol
LogP-0.02
Rot. Bonds5

About 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride

1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride (PubChem CID 157188338) has the molecular formula C22H48Cl2N6O5S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride
PubChem CID157188338
Molecular FormulaC22H48Cl2N6O5S2
Molecular Weight611.70 g/mol
Exact Mass610.25
IUPAC Name1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride
SMILESCC(C)=O.CC(C)N1CC(N2CCC(S(N)(=O)=O)CC2)C1.Cl.Cl.NS(=O)(=O)C1CCN(C2CNC2)CC1
InChIInChI=1S/C11H23N3O2S.C8H17N3O2S.C3H6O.2ClH/c1-9(2)14-7-10(8-14)13-5-3-11(4-6-13)17(12,15)16;9-14(12,13)8-1-3-11(4-2-8)7-5-10-6-7;1-3(2)4;;/h9-11H,3-8H2,1-2H3,(H2,12,15,16);7-8,10H,1-6H2,(H2,9,12,13);1-2H3;2*1H
InChIKeyZUKMHMOMTRXZFI-UHFFFAOYSA-N
XLogP-0.02
TPSA159.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(Azetidin-3-yl)piperidine-4-sulfonamide;1-(1-methylazetidin-3-yl)piperidine-4-sulfonamide
CID 157580009
Azetidine-3-sulfonamide;1-ethylpiperidin-4-one;1-(1-ethylpiperidin-4-yl)azetidine-3-sulfonamide;hydrochloride
CID 157591408
1-(Azetidin-3-yl)piperidine-4-sulfonamide;1-(1-ethylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride
CID 159120920
1-(1-Acetylazetidin-3-yl)piperidine-4-sulfonamide;1-(azetidin-3-yl)piperidine-4-sulfonamide
CID 160987515
1-(Azetidin-3-yl)piperidine-4-sulfonamide;tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate;dihydrochloride
CID 161720290

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
The IUPAC name of 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride (CID 157188338) is 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride.
What is the SMILES notation for 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
The canonical SMILES for 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride is CC(C)=O.CC(C)N1CC(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;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
The InChIKey is ZUKMHMOMTRXZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S.C8H17N3O2S.C3H6O.2ClH/c1-9(2)14-7-10(8-14)13-5-3-11(4-6-13)17(12,15)16;9-14(12,13)8-1-3-11(4-2-8)7-5-10-6-7;1-3(2)4;;/h9-11H,3-8H2,1-2H3,(H2,12,15,16);7-8,10H,1-6H2,(H2,9,12,13);1-2H3;2*1H.
What are the key properties of 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride?
1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride has a molecular weight of 611.70 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)piperidine-4-sulfonamide;propan-2-one;1-(1-propan-2-ylazetidin-3-yl)piperidine-4-sulfonamide;dihydrochloride is sourced from PubChem (CID 157188338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).