4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C19H14Cl2F3N3O4S — CID 19735506

IUPAC4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc(OCCO)c1-c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14Cl2F3N3O4S/c20-12-3-1-11(2-4-12)16-17(25-10-26-18(16)31-8-7-28)27-32(29,30)13-5-6-15(21)14(9-13)19(22,23)24/h1-6,9-10,28H,7-8H2,(H,25,26,27)
InChIKeyNVNJKWONZYGMRG-UHFFFAOYSA-N
MW508.31 g/mol
LogP4.64
Rot. Bonds7

About 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 19735506) has the molecular formula C19H14Cl2F3N3O4S and a molecular weight of 508.31 g/mol. Its IUPAC name is 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID19735506
Molecular FormulaC19H14Cl2F3N3O4S
Molecular Weight508.31 g/mol
Exact Mass507.00
IUPAC Name4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc(OCCO)c1-c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14Cl2F3N3O4S/c20-12-3-1-11(2-4-12)16-17(25-10-26-18(16)31-8-7-28)27-32(29,30)13-5-6-15(21)14(9-13)19(22,23)24/h1-6,9-10,28H,7-8H2,(H,25,26,27)
InChIKeyNVNJKWONZYGMRG-UHFFFAOYSA-N
XLogP4.64
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 19735506) is 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ncnc(OCCO)c1-c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NVNJKWONZYGMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O4S/c20-12-3-1-11(2-4-12)16-17(25-10-26-18(16)31-8-7-28)27-32(29,30)13-5-6-15(21)14(9-13)19(22,23)24/h1-6,9-10,28H,7-8H2,(H,25,26,27).
What are the key properties of 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.31 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 19735506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).