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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Related Compounds

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate
CID 54339229
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19934743
2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate
CID 139648797
2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
CID 54295494
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
2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
CID 70140445
2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-3-methoxyphenoxy)-2-(3-methoxypropyl)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
CID 142657106
N-(1,3-benzodioxol-5-yl)-2,4-dimethoxybenzenesulfonamide
CID 22774071
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)acetamide
CID 112999264
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-(5-chloro-2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938312
N-(7-methoxyquinolin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279393

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).