N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide

C20H18ClN3O7S2 — CID 19934790

IUPACN-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)nc(SC)nc2OC)c1
InChIInChI=1S/C20H18ClN3O7S2/c1-27-11-4-6-13(21)15(8-11)31-17-18(22-20(32-3)23-19(17)28-2)24-33(25,26)12-5-7-14-16(9-12)30-10-29-14/h4-9H,10H2,1-3H3,(H,22,23,24)
InChIKeyRIMPIMQEAGMIGZ-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.19
Rot. Bonds8

About N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide

N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 19934790) has the molecular formula C20H18ClN3O7S2 and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide
PubChem CID19934790
Molecular FormulaC20H18ClN3O7S2
Molecular Weight511.97 g/mol
Exact Mass511.03
IUPAC NameN-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)nc(SC)nc2OC)c1
InChIInChI=1S/C20H18ClN3O7S2/c1-27-11-4-6-13(21)15(8-11)31-17-18(22-20(32-3)23-19(17)28-2)24-33(25,26)12-5-7-14-16(9-12)30-10-29-14/h4-9H,10H2,1-3H3,(H,22,23,24)
InChIKeyRIMPIMQEAGMIGZ-UHFFFAOYSA-N
XLogP4.19
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide (CID 19934790) is N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)nc(SC)nc2OC)c1.
What is the InChIKey of N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is RIMPIMQEAGMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O7S2/c1-27-11-4-6-13(21)15(8-11)31-17-18(22-20(32-3)23-19(17)28-2)24-33(25,26)12-5-7-14-16(9-12)30-10-29-14/h4-9H,10H2,1-3H3,(H,22,23,24).
What are the key properties of N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide?
N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 511.97 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 19934790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).