3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid

C33H32Br4N2O9S — CID 158126818

IUPAC3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)NS(N)(=O)=O)cc2Br)ccc1O.COc1ccc(Oc2c(Br)cc(C(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C17H16Br2O4.C16H16Br2N2O5S/c1-9(2)12-8-11(4-5-15(12)22-3)23-16-13(18)6-10(17(20)21)7-14(16)19;1-8(2)11-7-10(3-4-14(11)21)25-15-12(17)5-9(6-13(15)18)16(22)20-26(19,23)24/h4-9H,1-3H3,(H,20,21);3-8,21H,1-2H3,(H,20,22)(H2,19,23,24)
InChIKeyFSGWWLPLHVLKJD-UHFFFAOYSA-N
MW952.31 g/mol
LogP9.60
Rot. Bonds10

About 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid

3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid (PubChem CID 158126818) has the molecular formula C33H32Br4N2O9S and a molecular weight of 952.31 g/mol. Its IUPAC name is 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
PubChem CID158126818
Molecular FormulaC33H32Br4N2O9S
Molecular Weight952.31 g/mol
Exact Mass947.86
IUPAC Name3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)NS(N)(=O)=O)cc2Br)ccc1O.COc1ccc(Oc2c(Br)cc(C(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C17H16Br2O4.C16H16Br2N2O5S/c1-9(2)12-8-11(4-5-15(12)22-3)23-16-13(18)6-10(17(20)21)7-14(16)19;1-8(2)11-7-10(3-4-14(11)21)25-15-12(17)5-9(6-13(15)18)16(22)20-26(19,23)24/h4-9H,1-3H3,(H,20,21);3-8,21H,1-2H3,(H,20,22)(H2,19,23,24)
InChIKeyFSGWWLPLHVLKJD-UHFFFAOYSA-N
XLogP9.60
TPSA174.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.31
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
The IUPAC name of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid (CID 158126818) is 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid is CC(C)c1cc(Oc2c(Br)cc(C(=O)NS(N)(=O)=O)cc2Br)ccc1O.COc1ccc(Oc2c(Br)cc(C(=O)O)cc2Br)cc1C(C)C.
What is the InChIKey of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
The InChIKey is FSGWWLPLHVLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O4.C16H16Br2N2O5S/c1-9(2)12-8-11(4-5-15(12)22-3)23-16-13(18)6-10(17(20)21)7-14(16)19;1-8(2)11-7-10(3-4-14(11)21)25-15-12(17)5-9(6-13(15)18)16(22)20-26(19,23)24/h4-9H,1-3H3,(H,20,21);3-8,21H,1-2H3,(H,20,22)(H2,19,23,24).
What are the key properties of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid has a molecular weight of 952.31 g/mol, XLogP of 9.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 158126818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).