4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide

C23H26ClN3O5S — CID 19934743

IUPAC4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C)nc2OC)c1
InChIInChI=1S/C23H26ClN3O5S/c1-14-25-21(27-33(28,29)17-10-7-15(8-11-17)23(2,3)4)20(22(26-14)31-6)32-19-13-16(30-5)9-12-18(19)24/h7-13H,1-6H3,(H,25,26,27)
InChIKeyVKFZJTKODAYTIP-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.35
Rot. Bonds7

About 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 19934743) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
PubChem CID19934743
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C)nc2OC)c1
InChIInChI=1S/C23H26ClN3O5S/c1-14-25-21(27-33(28,29)17-10-7-15(8-11-17)23(2,3)4)20(22(26-14)31-6)32-19-13-16(30-5)9-12-18(19)24/h7-13H,1-6H3,(H,25,26,27)
InChIKeyVKFZJTKODAYTIP-UHFFFAOYSA-N
XLogP5.35
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
CID 70140445
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
CID 19934774
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide
CID 19934728
N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylsulfanylpyrimidin-4-yl]-1,3-benzodioxole-5-sulfonamide
CID 19934790
N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19432722
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
CID 54399372
methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate
CID 150874019
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate
CID 67814898
1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea
CID 19432633
4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 18184263
N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 142075399

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide (CID 19934743) is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C)nc2OC)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is VKFZJTKODAYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-14-25-21(27-33(28,29)17-10-7-15(8-11-17)23(2,3)4)20(22(26-14)31-6)32-19-13-16(30-5)9-12-18(19)24/h7-13H,1-6H3,(H,25,26,27).
What are the key properties of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 492.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19934743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).