4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C17H8Cl3F3N4O3S — CID 58268293

IUPAC4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccnc(Cl)n1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H8Cl3F3N4O3S/c18-8-5-13(14(25-7-8)15(28)12-3-4-24-16(20)26-12)27-31(29,30)9-1-2-11(19)10(6-9)17(21,22)23/h1-7,27H
InChIKeyKMZDZJUPIAPGLE-UHFFFAOYSA-N
MW511.70 g/mol
LogP4.88
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268293) has the molecular formula C17H8Cl3F3N4O3S and a molecular weight of 511.70 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268293
Molecular FormulaC17H8Cl3F3N4O3S
Molecular Weight511.70 g/mol
Exact Mass509.93
IUPAC Name4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccnc(Cl)n1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H8Cl3F3N4O3S/c18-8-5-13(14(25-7-8)15(28)12-3-4-24-16(20)26-12)27-31(29,30)9-1-2-11(19)10(6-9)17(21,22)23/h1-7,27H
InChIKeyKMZDZJUPIAPGLE-UHFFFAOYSA-N
XLogP4.88
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268293) is 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ccnc(Cl)n1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KMZDZJUPIAPGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3N4O3S/c18-8-5-13(14(25-7-8)15(28)12-3-4-24-16(20)26-12)27-31(29,30)9-1-2-11(19)10(6-9)17(21,22)23/h1-7,27H.
What are the key properties of 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 511.70 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2-chloropyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).