N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide

C27H21ClN4O4S — CID 155925044

IUPACN-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide
SMILESCc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C27H21ClN4O4S/c1-17-13-21(20-5-3-19(15-29)4-6-20)14-18(2)26(17)36-25-11-12-30-27(32-25)37(34,35)16-24(33)31-23-9-7-22(28)8-10-23/h3-14H,16H2,1-2H3,(H,31,33)
InChIKeyNCWOAQCJRSRGSU-UHFFFAOYSA-N
MW533.01 g/mol
LogP5.49
Rot. Bonds7

About N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide

N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide (PubChem CID 155925044) has the molecular formula C27H21ClN4O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide
PubChem CID155925044
Molecular FormulaC27H21ClN4O4S
Molecular Weight533.01 g/mol
Exact Mass532.10
IUPAC NameN-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide
SMILESCc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C27H21ClN4O4S/c1-17-13-21(20-5-3-19(15-29)4-6-20)14-18(2)26(17)36-25-11-12-30-27(32-25)37(34,35)16-24(33)31-23-9-7-22(28)8-10-23/h3-14H,16H2,1-2H3,(H,31,33)
InChIKeyNCWOAQCJRSRGSU-UHFFFAOYSA-N
XLogP5.49
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide
CID 122191133
2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(2-fluorophenyl)acetamide
CID 122192259
2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide
CID 122181966
N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide
CID 155924571
N-(4-chlorophenyl)-2-[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]oxyacetamide
CID 118726880
3-(4-chlorophenyl)sulfonyl-N-(4-cyanophenyl)propanamide
CID 26665455
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
N-(4-chlorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]oxybenzamide
CID 46388831
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
2-(2-chloro-5-methylphenoxy)-N-(4-cyanophenyl)acetamide
CID 7642831
2-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 27449078

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide (CID 155925044) is N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide is Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?
The InChIKey is NCWOAQCJRSRGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O4S/c1-17-13-21(20-5-3-19(15-29)4-6-20)14-18(2)26(17)36-25-11-12-30-27(32-25)37(34,35)16-24(33)31-23-9-7-22(28)8-10-23/h3-14H,16H2,1-2H3,(H,31,33).
What are the key properties of N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?
N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide has a molecular weight of 533.01 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide is sourced from PubChem (CID 155925044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).