[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate

C21H17ClF2N2O4S — CID 141028061

IUPAC[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
SMILESC[C@H](COC(=O)c1ccncc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF2N2O4S/c1-14(13-30-21(27)15-8-10-25-11-9-15)26(20-12-17(23)4-7-19(20)24)31(28,29)18-5-2-16(22)3-6-18/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyNLVAADCBBQGNOW-CQSZACIVSA-N
MW466.89 g/mol
LogP4.45
Rot. Bonds7

About [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate

[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate (PubChem CID 141028061) has the molecular formula C21H17ClF2N2O4S and a molecular weight of 466.89 g/mol. Its IUPAC name is [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
PubChem CID141028061
Molecular FormulaC21H17ClF2N2O4S
Molecular Weight466.89 g/mol
Exact Mass466.06
IUPAC Name[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
SMILESC[C@H](COC(=O)c1ccncc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF2N2O4S/c1-14(13-30-21(27)15-8-10-25-11-9-15)26(20-12-17(23)4-7-19(20)24)31(28,29)18-5-2-16(22)3-6-18/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyNLVAADCBBQGNOW-CQSZACIVSA-N
XLogP4.45
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate?
The IUPAC name of [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate (CID 141028061) is [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate.
What is the SMILES notation for [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate?
The canonical SMILES for [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate is C[C@H](COC(=O)c1ccncc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate?
The InChIKey is NLVAADCBBQGNOW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17ClF2N2O4S/c1-14(13-30-21(27)15-8-10-25-11-9-15)26(20-12-17(23)4-7-19(20)24)31(28,29)18-5-2-16(22)3-6-18/h2-12,14H,13H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate?
[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate has a molecular weight of 466.89 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate is sourced from PubChem (CID 141028061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).