2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine

C20H13ClF3N3O3S — CID 141373899

IUPAC2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(OC(F)(F)F)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H13ClF3N3O3S/c1-12-2-8-15(9-3-12)31(28,29)27-11-10-16-17(25-19(21)26-18(16)27)13-4-6-14(7-5-13)30-20(22,23)24/h2-11H,1H3
InChIKeyZKFZRVIHHFSAQF-UHFFFAOYSA-N
MW467.86 g/mol
LogP5.20
Rot. Bonds4

About 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine

2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 141373899) has the molecular formula C20H13ClF3N3O3S and a molecular weight of 467.86 g/mol. Its IUPAC name is 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine
PubChem CID141373899
Molecular FormulaC20H13ClF3N3O3S
Molecular Weight467.86 g/mol
Exact Mass467.03
IUPAC Name2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(OC(F)(F)F)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H13ClF3N3O3S/c1-12-2-8-15(9-3-12)31(28,29)27-11-10-16-17(25-19(21)26-18(16)27)13-4-6-14(7-5-13)30-20(22,23)24/h2-11H,1H3
InChIKeyZKFZRVIHHFSAQF-UHFFFAOYSA-N
XLogP5.20
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine (CID 141373899) is 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(OC(F)(F)F)cc4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is ZKFZRVIHHFSAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3S/c1-12-2-8-15(9-3-12)31(28,29)27-11-10-16-17(25-19(21)26-18(16)27)13-4-6-14(7-5-13)30-20(22,23)24/h2-11H,1H3.
What are the key properties of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 467.86 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141373899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).