[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate

C22H25ClN2O7S2 — CID 24980391

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H25ClN2O7S2/c23-19-10-9-18(34(30,31)25-12-5-2-6-13-25)15-20(19)24-21(26)16-32-22(27)11-14-33(28,29)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,24,26)
InChIKeyFAXJQJXEOQJXHF-UHFFFAOYSA-N
MW529.04 g/mol
LogP2.86
Rot. Bonds9

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 24980391) has the molecular formula C22H25ClN2O7S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
PubChem CID24980391
Molecular FormulaC22H25ClN2O7S2
Molecular Weight529.04 g/mol
Exact Mass528.08
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H25ClN2O7S2/c23-19-10-9-18(34(30,31)25-12-5-2-6-13-25)15-20(19)24-21(26)16-32-22(27)11-14-33(28,29)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,24,26)
InChIKeyFAXJQJXEOQJXHF-UHFFFAOYSA-N
XLogP2.86
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate (CID 24980391) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate is O=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is FAXJQJXEOQJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O7S2/c23-19-10-9-18(34(30,31)25-12-5-2-6-13-25)15-20(19)24-21(26)16-32-22(27)11-14-33(28,29)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,24,26).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 529.04 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 24980391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).