N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide

C23H16Cl2N4O7S — CID 54035174

IUPACN-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(Cl)nc(-c3cc[n+]([O-])cc3)nc2NS(=O)(=O)c2cccc3c2OCO3)c1
InChIInChI=1S/C23H16Cl2N4O7S/c1-33-14-5-6-15(24)17(11-14)36-20-21(25)26-22(13-7-9-29(30)10-8-13)27-23(20)28-37(31,32)18-4-2-3-16-19(18)35-12-34-16/h2-11H,12H2,1H3,(H,26,27,28)
InChIKeyLIKONYFZDNUXDZ-UHFFFAOYSA-N
MW563.38 g/mol
LogP4.41
Rot. Bonds7

About N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide

N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide (PubChem CID 54035174) has the molecular formula C23H16Cl2N4O7S and a molecular weight of 563.38 g/mol. Its IUPAC name is N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide
PubChem CID54035174
Molecular FormulaC23H16Cl2N4O7S
Molecular Weight563.38 g/mol
Exact Mass562.01
IUPAC NameN-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(Cl)nc(-c3cc[n+]([O-])cc3)nc2NS(=O)(=O)c2cccc3c2OCO3)c1
InChIInChI=1S/C23H16Cl2N4O7S/c1-33-14-5-6-15(24)17(11-14)36-20-21(25)26-22(13-7-9-29(30)10-8-13)27-23(20)28-37(31,32)18-4-2-3-16-19(18)35-12-34-16/h2-11H,12H2,1H3,(H,26,27,28)
InChIKeyLIKONYFZDNUXDZ-UHFFFAOYSA-N
XLogP4.41
TPSA135.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide?
The IUPAC name of N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide (CID 54035174) is N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide.
What is the SMILES notation for N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide?
The canonical SMILES for N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide is COc1ccc(Cl)c(Oc2c(Cl)nc(-c3cc[n+]([O-])cc3)nc2NS(=O)(=O)c2cccc3c2OCO3)c1.
What is the InChIKey of N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide?
The InChIKey is LIKONYFZDNUXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O7S/c1-33-14-5-6-15(24)17(11-14)36-20-21(25)26-22(13-7-9-29(30)10-8-13)27-23(20)28-37(31,32)18-4-2-3-16-19(18)35-12-34-16/h2-11H,12H2,1H3,(H,26,27,28).
What are the key properties of N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide?
N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide has a molecular weight of 563.38 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(2-chloro-5-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-1,3-benzodioxole-4-sulfonamide is sourced from PubChem (CID 54035174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).