4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide

C23H21Br2NO5S — CID 139928560

IUPAC4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)Cc3ccc(S(N)(=O)=O)cc3)cc2Br)ccc1O
InChIInChI=1S/C23H21Br2NO5S/c1-13(2)18-12-16(5-8-21(18)27)31-23-19(24)10-15(11-20(23)25)22(28)9-14-3-6-17(7-4-14)32(26,29)30/h3-8,10-13,27H,9H2,1-2H3,(H2,26,29,30)
InChIKeyZHSZYVYWJCZKEH-UHFFFAOYSA-N
MW583.30 g/mol
LogP5.91
Rot. Bonds7

About 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide

4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide (PubChem CID 139928560) has the molecular formula C23H21Br2NO5S and a molecular weight of 583.30 g/mol. Its IUPAC name is 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
PubChem CID139928560
Molecular FormulaC23H21Br2NO5S
Molecular Weight583.30 g/mol
Exact Mass580.95
IUPAC Name4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)Cc3ccc(S(N)(=O)=O)cc3)cc2Br)ccc1O
InChIInChI=1S/C23H21Br2NO5S/c1-13(2)18-12-16(5-8-21(18)27)31-23-19(24)10-15(11-20(23)25)22(28)9-14-3-6-17(7-4-14)32(26,29)30/h3-8,10-13,27H,9H2,1-2H3,(H2,26,29,30)
InChIKeyZHSZYVYWJCZKEH-UHFFFAOYSA-N
XLogP5.91
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.30
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide (CID 139928560) is 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide is CC(C)c1cc(Oc2c(Br)cc(C(=O)Cc3ccc(S(N)(=O)=O)cc3)cc2Br)ccc1O.
What is the InChIKey of 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is ZHSZYVYWJCZKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2NO5S/c1-13(2)18-12-16(5-8-21(18)27)31-23-19(24)10-15(11-20(23)25)22(28)9-14-3-6-17(7-4-14)32(26,29)30/h3-8,10-13,27H,9H2,1-2H3,(H2,26,29,30).
What are the key properties of 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 583.30 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 139928560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).