[(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate

C26H19ClF2N2O4S — CID 141028076

IUPAC[(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate
SMILESO=C(OC[C@H](c1ccccc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C26H19ClF2N2O4S/c27-20-6-9-22(10-7-20)36(33,34)31(24-16-21(28)8-11-23(24)29)25(18-4-2-1-3-5-18)17-35-26(32)19-12-14-30-15-13-19/h1-16,25H,17H2/t25-/m1/s1
InChIKeyXSPZXHCJZZMNIA-RUZDIDTESA-N
MW528.96 g/mol
LogP5.81
Rot. Bonds8

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

[(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate (PubChem CID 141028076) has the molecular formula C26H19ClF2N2O4S and a molecular weight of 528.96 g/mol. Its IUPAC name is [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate
PubChem CID141028076
Molecular FormulaC26H19ClF2N2O4S
Molecular Weight528.96 g/mol
Exact Mass528.07
IUPAC Name[(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate
SMILESO=C(OC[C@H](c1ccccc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C26H19ClF2N2O4S/c27-20-6-9-22(10-7-20)36(33,34)31(24-16-21(28)8-11-23(24)29)25(18-4-2-1-3-5-18)17-35-26(32)19-12-14-30-15-13-19/h1-16,25H,17H2/t25-/m1/s1
InChIKeyXSPZXHCJZZMNIA-RUZDIDTESA-N
XLogP5.81
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate?
The IUPAC name of [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate (CID 141028076) is [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate.
What is the SMILES notation for [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate?
The canonical SMILES for [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate is O=C(OC[C@H](c1ccccc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate?
The InChIKey is XSPZXHCJZZMNIA-RUZDIDTESA-N. The full InChI is InChI=1S/C26H19ClF2N2O4S/c27-20-6-9-22(10-7-20)36(33,34)31(24-16-21(28)8-11-23(24)29)25(18-4-2-1-3-5-18)17-35-26(32)19-12-14-30-15-13-19/h1-16,25H,17H2/t25-/m1/s1.
What are the key properties of [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate?
[(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate has a molecular weight of 528.96 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate is sourced from PubChem (CID 141028076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).