[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C28H25ClN4O6S — CID 4210707

IUPAC[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C28H25ClN4O6S/c29-24-12-11-21(17-25(24)40(36,37)32-13-15-38-16-14-32)30-26(34)19-39-28(35)23-18-33(22-9-5-2-6-10-22)31-27(23)20-7-3-1-4-8-20/h1-12,17-18H,13-16,19H2,(H,30,34)
InChIKeyDRXNKEYZVVTXNL-UHFFFAOYSA-N
MW581.05 g/mol
LogP4.01
Rot. Bonds8

About [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 4210707) has the molecular formula C28H25ClN4O6S and a molecular weight of 581.05 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID4210707
Molecular FormulaC28H25ClN4O6S
Molecular Weight581.05 g/mol
Exact Mass580.12
IUPAC Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C28H25ClN4O6S/c29-24-12-11-21(17-25(24)40(36,37)32-13-15-38-16-14-32)30-26(34)19-39-28(35)23-18-33(22-9-5-2-6-10-22)31-27(23)20-7-3-1-4-8-20/h1-12,17-18H,13-16,19H2,(H,30,34)
InChIKeyDRXNKEYZVVTXNL-UHFFFAOYSA-N
XLogP4.01
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 4210707) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is DRXNKEYZVVTXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6S/c29-24-12-11-21(17-25(24)40(36,37)32-13-15-38-16-14-32)30-26(34)19-39-28(35)23-18-33(22-9-5-2-6-10-22)31-27(23)20-7-3-1-4-8-20/h1-12,17-18H,13-16,19H2,(H,30,34).
What are the key properties of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 581.05 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 4210707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).