N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide

C30H29N5O5S — CID 144663457

IUPACN-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCc1c(C)noc1NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3OCc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C30H29N5O5S/c1-4-25-20(2)34-40-30(25)35-41(36,37)24-15-11-22(12-16-24)33-29-17-27(31-19-32-29)26-7-5-6-8-28(26)39-18-21-9-13-23(38-3)14-10-21/h5-17,19,35H,4,18H2,1-3H3,(H,31,32,33)
InChIKeyYGDLYUVRAPFVJB-UHFFFAOYSA-N
MW571.66 g/mol
LogP6.13
Rot. Bonds11

About N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide

N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 144663457) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID144663457
Molecular FormulaC30H29N5O5S
Molecular Weight571.66 g/mol
Exact Mass571.19
IUPAC NameN-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCc1c(C)noc1NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3OCc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C30H29N5O5S/c1-4-25-20(2)34-40-30(25)35-41(36,37)24-15-11-22(12-16-24)33-29-17-27(31-19-32-29)26-7-5-6-8-28(26)39-18-21-9-13-23(38-3)14-10-21/h5-17,19,35H,4,18H2,1-3H3,(H,31,32,33)
InChIKeyYGDLYUVRAPFVJB-UHFFFAOYSA-N
XLogP6.13
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[6-(2-butan-2-yloxy-6-fluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 144663464
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(4-methoxyphenoxy)acetamide
CID 1106454
6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine
CID 145497819
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2,4-dimethoxybenzenesulfonamide
CID 19683706
[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
CID 174930706
4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134957
N-(2-methoxyethyl)-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913146
3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 68911475
methyl 2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoate
CID 144580770
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-(4-methoxyphenyl)benzenesulfonamide
CID 15453187
N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25101280
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-ethylphenoxy)propanamide
CID 108795812

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide (CID 144663457) is N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide is CCc1c(C)noc1NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3OCc3ccc(OC)cc3)ncn2)cc1.
What is the InChIKey of N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is YGDLYUVRAPFVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-4-25-20(2)34-40-30(25)35-41(36,37)24-15-11-22(12-16-24)33-29-17-27(31-19-32-29)26-7-5-6-8-28(26)39-18-21-9-13-23(38-3)14-10-21/h5-17,19,35H,4,18H2,1-3H3,(H,31,32,33).
What are the key properties of N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 571.66 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 144663457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).