4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide

C20H18BrNO4S — CID 25097803

IUPAC4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(CO)cc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO4S/c1-26-20-11-2-14(13-23)12-19(20)22-27(24,25)18-9-5-16(6-10-18)15-3-7-17(21)8-4-15/h2-12,22-23H,13H2,1H3
InChIKeyJAOSKIKMJDEMGS-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.42
Rot. Bonds6

About 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide

4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide (PubChem CID 25097803) has the molecular formula C20H18BrNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide
PubChem CID25097803
Molecular FormulaC20H18BrNO4S
Molecular Weight448.34 g/mol
Exact Mass447.01
IUPAC Name4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(CO)cc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO4S/c1-26-20-11-2-14(13-23)12-19(20)22-27(24,25)18-9-5-16(6-10-18)15-3-7-17(21)8-4-15/h2-12,22-23H,13H2,1H3
InChIKeyJAOSKIKMJDEMGS-UHFFFAOYSA-N
XLogP4.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide (CID 25097803) is 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide is COc1ccc(CO)cc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide?
The InChIKey is JAOSKIKMJDEMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4S/c1-26-20-11-2-14(13-23)12-19(20)22-27(24,25)18-9-5-16(6-10-18)15-3-7-17(21)8-4-15/h2-12,22-23H,13H2,1H3.
What are the key properties of 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide?
4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide has a molecular weight of 448.34 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[5-(hydroxymethyl)-2-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 25097803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).