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

C23H21Br2NO5S — CID 139928555

IUPAC2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)Cc3ccccc3S(N)(=O)=O)cc2Br)ccc1O
InChIInChI=1S/C23H21Br2NO5S/c1-13(2)17-12-16(7-8-20(17)27)31-23-18(24)9-15(10-19(23)25)21(28)11-14-5-3-4-6-22(14)32(26,29)30/h3-10,12-13,27H,11H2,1-2H3,(H2,26,29,30)
InChIKeyUOAUDEILQKWDMQ-UHFFFAOYSA-N
MW583.30 g/mol
LogP5.91
Rot. Bonds7

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

2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide (PubChem CID 139928555) has the molecular formula C23H21Br2NO5S and a molecular weight of 583.30 g/mol. Its IUPAC name is 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
PubChem CID139928555
Molecular FormulaC23H21Br2NO5S
Molecular Weight583.30 g/mol
Exact Mass580.95
IUPAC Name2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)Cc3ccccc3S(N)(=O)=O)cc2Br)ccc1O
InChIInChI=1S/C23H21Br2NO5S/c1-13(2)17-12-16(7-8-20(17)27)31-23-18(24)9-15(10-19(23)25)21(28)11-14-5-3-4-6-22(14)32(26,29)30/h3-10,12-13,27H,11H2,1-2H3,(H2,26,29,30)
InChIKeyUOAUDEILQKWDMQ-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 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide (CID 139928555) is 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide is CC(C)c1cc(Oc2c(Br)cc(C(=O)Cc3ccccc3S(N)(=O)=O)cc2Br)ccc1O.
What is the InChIKey of 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is UOAUDEILQKWDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2NO5S/c1-13(2)17-12-16(7-8-20(17)27)31-23-18(24)9-15(10-19(23)25)21(28)11-14-5-3-4-6-22(14)32(26,29)30/h3-10,12-13,27H,11H2,1-2H3,(H2,26,29,30).
What are the key properties of 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide?
2-[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 2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 139928555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).