5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide

C22H24ClN3O6S — CID 135749934

IUPAC5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1
InChIInChI=1S/C22H24ClN3O6S/c1-3-25-22(29)20-19(21(32-26-20)15-10-16(23)18(28)11-17(15)27)14-6-4-13(5-7-14)12-24-8-9-33(2,30)31/h4-7,10-11,24,27-28H,3,8-9,12H2,1-2H3,(H,25,29)
InChIKeyHBZAMKDPZGODPV-UHFFFAOYSA-N
MW493.97 g/mol
LogP2.96
Rot. Bonds9

About 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135749934) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135749934
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1
InChIInChI=1S/C22H24ClN3O6S/c1-3-25-22(29)20-19(21(32-26-20)15-10-16(23)18(28)11-17(15)27)14-6-4-13(5-7-14)12-24-8-9-33(2,30)31/h4-7,10-11,24,27-28H,3,8-9,12H2,1-2H3,(H,25,29)
InChIKeyHBZAMKDPZGODPV-UHFFFAOYSA-N
XLogP2.96
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide (CID 135749934) is 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1.
What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HBZAMKDPZGODPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-3-25-22(29)20-19(21(32-26-20)15-10-16(23)18(28)11-17(15)27)14-6-4-13(5-7-14)12-24-8-9-33(2,30)31/h4-7,10-11,24,27-28H,3,8-9,12H2,1-2H3,(H,25,29).
What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide?
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135749934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).