N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide

C22H17ClN4O5S — CID 19595036

IUPACN-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17ClN4O5S/c1-31-17-9-5-6-10-18(17)32-19-20(23)24-21(15-11-13-27(28)14-12-15)25-22(19)26-33(29,30)16-7-3-2-4-8-16/h2-14H,1H3,(H,24,25,26)
InChIKeyXHRLVQLXMLAWEV-UHFFFAOYSA-N
MW484.92 g/mol
LogP4.03
Rot. Bonds7

About N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide

N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19595036) has the molecular formula C22H17ClN4O5S and a molecular weight of 484.92 g/mol. Its IUPAC name is N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID19595036
Molecular FormulaC22H17ClN4O5S
Molecular Weight484.92 g/mol
Exact Mass484.06
IUPAC NameN-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17ClN4O5S/c1-31-17-9-5-6-10-18(17)32-19-20(23)24-21(15-11-13-27(28)14-12-15)25-22(19)26-33(29,30)16-7-3-2-4-8-16/h2-14H,1H3,(H,24,25,26)
InChIKeyXHRLVQLXMLAWEV-UHFFFAOYSA-N
XLogP4.03
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide (CID 19595036) is N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is XHRLVQLXMLAWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5S/c1-31-17-9-5-6-10-18(17)32-19-20(23)24-21(15-11-13-27(28)14-12-15)25-22(19)26-33(29,30)16-7-3-2-4-8-16/h2-14H,1H3,(H,24,25,26).
What are the key properties of N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide?
N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 484.92 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19595036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).