N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C23H29ClN4O5S — CID 142075399

IUPACN-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOC1=C(Oc2cc(OC)ccc2Cl)C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)=NC(N)N1C
InChIInChI=1S/C23H29ClN4O5S/c1-23(2,3)14-7-10-16(11-8-14)34(29,30)27-20-19(21(32-6)28(4)22(25)26-20)33-18-13-15(31-5)9-12-17(18)24/h7-13,22H,25H2,1-6H3,(H,26,27)
InChIKeyFPGPMLVMEWLREC-UHFFFAOYSA-N
MW509.03 g/mol
LogP3.41
Rot. Bonds6

About N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 142075399) has the molecular formula C23H29ClN4O5S and a molecular weight of 509.03 g/mol. Its IUPAC name is N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
PubChem CID142075399
Molecular FormulaC23H29ClN4O5S
Molecular Weight509.03 g/mol
Exact Mass508.15
IUPAC NameN-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOC1=C(Oc2cc(OC)ccc2Cl)C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)=NC(N)N1C
InChIInChI=1S/C23H29ClN4O5S/c1-23(2,3)14-7-10-16(11-8-14)34(29,30)27-20-19(21(32-6)28(4)22(25)26-20)33-18-13-15(31-5)9-12-17(18)24/h7-13,22H,25H2,1-6H3,(H,26,27)
InChIKeyFPGPMLVMEWLREC-UHFFFAOYSA-N
XLogP3.41
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19934743
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-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
CID 19934774
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-[[(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
N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19432722
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
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
CID 54399372
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
4-tert-butyl-N-[4-(4-chloro-3-methoxyphenoxy)-5-(4-oxobutyl)-1,2-thiazol-3-yl]benzenesulfonamide
CID 139550791

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 142075399) is N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COC1=C(Oc2cc(OC)ccc2Cl)C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)=NC(N)N1C.
What is the InChIKey of N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is FPGPMLVMEWLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O5S/c1-23(2,3)14-7-10-16(11-8-14)34(29,30)27-20-19(21(32-6)28(4)22(25)26-20)33-18-13-15(31-5)9-12-17(18)24/h7-13,22H,25H2,1-6H3,(H,26,27).
What are the key properties of N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 509.03 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(2-chloro-5-methoxyphenoxy)-6-methoxy-1-methyl-2H-pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 142075399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).