N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C21H21BrClN3O4S — CID 19432722

IUPACN-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1ccc(Br)c(Oc2c(Cl)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H21BrClN3O4S/c1-21(2,3)13-5-8-15(9-6-13)31(27,28)26-20-18(19(23)24-12-25-20)30-17-11-14(29-4)7-10-16(17)22/h5-12H,1-4H3,(H,24,25,26)
InChIKeyIVTHBHJRJOJFJH-UHFFFAOYSA-N
MW526.84 g/mol
LogP5.79
Rot. Bonds6

About N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 19432722) has the molecular formula C21H21BrClN3O4S and a molecular weight of 526.84 g/mol. Its IUPAC name is N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
PubChem CID19432722
Molecular FormulaC21H21BrClN3O4S
Molecular Weight526.84 g/mol
Exact Mass525.01
IUPAC NameN-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1ccc(Br)c(Oc2c(Cl)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H21BrClN3O4S/c1-21(2,3)13-5-8-15(9-6-13)31(27,28)26-20-18(19(23)24-12-25-20)30-17-11-14(29-4)7-10-16(17)22/h5-12H,1-4H3,(H,24,25,26)
InChIKeyIVTHBHJRJOJFJH-UHFFFAOYSA-N
XLogP5.79
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19934743
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
CID 54399372
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide
CID 22853646
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-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 10994718
CID 67849083
CID 67849083
2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
CID 70140445
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 19432722) is N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1ccc(Br)c(Oc2c(Cl)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is IVTHBHJRJOJFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O4S/c1-21(2,3)13-5-8-15(9-6-13)31(27,28)26-20-18(19(23)24-12-25-20)30-17-11-14(29-4)7-10-16(17)22/h5-12H,1-4H3,(H,24,25,26).
What are the key properties of N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 526.84 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 19432722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).