4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C18H12Cl2F3N3O3S — CID 11634332

IUPAC4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1C(O)c1ccncc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N3O3S/c19-11-7-15(16(25-9-11)17(27)10-3-5-24-6-4-10)26-30(28,29)12-1-2-14(20)13(8-12)18(21,22)23/h1-9,17,26-27H
InChIKeyKECQGXXBJHUUHT-UHFFFAOYSA-N
MW478.28 g/mol
LogP4.68
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11634332) has the molecular formula C18H12Cl2F3N3O3S and a molecular weight of 478.28 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11634332
Molecular FormulaC18H12Cl2F3N3O3S
Molecular Weight478.28 g/mol
Exact Mass476.99
IUPAC Name4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1C(O)c1ccncc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N3O3S/c19-11-7-15(16(25-9-11)17(27)10-3-5-24-6-4-10)26-30(28,29)12-1-2-14(20)13(8-12)18(21,22)23/h1-9,17,26-27H
InChIKeyKECQGXXBJHUUHT-UHFFFAOYSA-N
XLogP4.68
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11634332) is 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1C(O)c1ccncc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KECQGXXBJHUUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O3S/c19-11-7-15(16(25-9-11)17(27)10-3-5-24-6-4-10)26-30(28,29)12-1-2-14(20)13(8-12)18(21,22)23/h1-9,17,26-27H.
What are the key properties of 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 478.28 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-[hydroxy(pyridin-4-yl)methyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11634332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).