4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane

C21H22BrNO4S — CID 145477058

IUPAC4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane
SMILESCC.O=S(=O)(Nc1ccc(O)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4S.C2H6/c20-16-5-1-13(2-6-16)14-3-8-18(9-4-14)26(24,25)21-17-7-10-19(23)15(11-17)12-22;1-2/h1-11,21-23H,12H2;1-2H3
InChIKeyJHDPWQJBMJFWCA-UHFFFAOYSA-N
MW464.38 g/mol
LogP5.14
Rot. Bonds5

About 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane

4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane (PubChem CID 145477058) has the molecular formula C21H22BrNO4S and a molecular weight of 464.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane
PubChem CID145477058
Molecular FormulaC21H22BrNO4S
Molecular Weight464.38 g/mol
Exact Mass463.05
IUPAC Name4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane
SMILESCC.O=S(=O)(Nc1ccc(O)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4S.C2H6/c20-16-5-1-13(2-6-16)14-3-8-18(9-4-14)26(24,25)21-17-7-10-19(23)15(11-17)12-22;1-2/h1-11,21-23H,12H2;1-2H3
InChIKeyJHDPWQJBMJFWCA-UHFFFAOYSA-N
XLogP5.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane?
The IUPAC name of 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane (CID 145477058) is 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane.
What is the SMILES notation for 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane?
The canonical SMILES for 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane is CC.O=S(=O)(Nc1ccc(O)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane?
The InChIKey is JHDPWQJBMJFWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S.C2H6/c20-16-5-1-13(2-6-16)14-3-8-18(9-4-14)26(24,25)21-17-7-10-19(23)15(11-17)12-22;1-2/h1-11,21-23H,12H2;1-2H3.
What are the key properties of 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane?
4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane has a molecular weight of 464.38 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[4-hydroxy-3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane is sourced from PubChem (CID 145477058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).