N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide

C13H22N4O5S2 — CID 91909816

IUPACN-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide
SMILESCn1cnc(S(=O)(=O)N2CC(N(C3CCOCC3)S(C)(=O)=O)C2)c1
InChIInChI=1S/C13H22N4O5S2/c1-15-9-13(14-10-15)24(20,21)16-7-12(8-16)17(23(2,18)19)11-3-5-22-6-4-11/h9-12H,3-8H2,1-2H3
InChIKeySTDVGMVPOGICGK-UHFFFAOYSA-N
MW378.48 g/mol
LogP-0.77
Rot. Bonds5

About N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide

N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide (PubChem CID 91909816) has the molecular formula C13H22N4O5S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide
PubChem CID91909816
Molecular FormulaC13H22N4O5S2
Molecular Weight378.48 g/mol
Exact Mass378.10
IUPAC NameN-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide
SMILESCn1cnc(S(=O)(=O)N2CC(N(C3CCOCC3)S(C)(=O)=O)C2)c1
InChIInChI=1S/C13H22N4O5S2/c1-15-9-13(14-10-15)24(20,21)16-7-12(8-16)17(23(2,18)19)11-3-5-22-6-4-11/h9-12H,3-8H2,1-2H3
InChIKeySTDVGMVPOGICGK-UHFFFAOYSA-N
XLogP-0.77
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide?
The IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide (CID 91909816) is N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide is Cn1cnc(S(=O)(=O)N2CC(N(C3CCOCC3)S(C)(=O)=O)C2)c1.
What is the InChIKey of N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide?
The InChIKey is STDVGMVPOGICGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5S2/c1-15-9-13(14-10-15)24(20,21)16-7-12(8-16)17(23(2,18)19)11-3-5-22-6-4-11/h9-12H,3-8H2,1-2H3.
What are the key properties of N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide?
N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide has a molecular weight of 378.48 g/mol, XLogP of -0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-N-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 91909816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).