2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

C23H25N5O5S — CID 59367688

IUPAC2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1cnc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)C2)nc1
InChIInChI=1S/C23H25N5O5S/c29-22(26-33-21-7-3-4-10-32-21)18-12-24-23(25-13-18)28-14-19(15-28)27-34(30,31)20-9-8-16-5-1-2-6-17(16)11-20/h1-2,5-6,8-9,11-13,19,21,27H,3-4,7,10,14-15H2,(H,26,29)
InChIKeyOJFWZNIOHDPQNI-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.98
Rot. Bonds7

About 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 59367688) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID59367688
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1cnc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)C2)nc1
InChIInChI=1S/C23H25N5O5S/c29-22(26-33-21-7-3-4-10-32-21)18-12-24-23(25-13-18)28-14-19(15-28)27-34(30,31)20-9-8-16-5-1-2-6-17(16)11-20/h1-2,5-6,8-9,11-13,19,21,27H,3-4,7,10,14-15H2,(H,26,29)
InChIKeyOJFWZNIOHDPQNI-UHFFFAOYSA-N
XLogP1.98
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 59367688) is 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is O=C(NOC1CCCCO1)c1cnc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)C2)nc1.
What is the InChIKey of 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is OJFWZNIOHDPQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c29-22(26-33-21-7-3-4-10-32-21)18-12-24-23(25-13-18)28-14-19(15-28)27-34(30,31)20-9-8-16-5-1-2-6-17(16)11-20/h1-2,5-6,8-9,11-13,19,21,27H,3-4,7,10,14-15H2,(H,26,29).
What are the key properties of 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 59367688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).