4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide

C19H15BrClNO3S — CID 25097522

IUPAC4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H15BrClNO3S/c20-16-5-1-13(2-6-16)14-3-8-18(9-4-14)26(24,25)22-17-7-10-19(21)15(11-17)12-23/h1-11,22-23H,12H2
InChIKeyBMVYLRSTLCWYDY-UHFFFAOYSA-N
MW452.76 g/mol
LogP5.06
Rot. Bonds5

About 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide

4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide (PubChem CID 25097522) has the molecular formula C19H15BrClNO3S and a molecular weight of 452.76 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide
PubChem CID25097522
Molecular FormulaC19H15BrClNO3S
Molecular Weight452.76 g/mol
Exact Mass450.96
IUPAC Name4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H15BrClNO3S/c20-16-5-1-13(2-6-16)14-3-8-18(9-4-14)26(24,25)22-17-7-10-19(21)15(11-17)12-23/h1-11,22-23H,12H2
InChIKeyBMVYLRSTLCWYDY-UHFFFAOYSA-N
XLogP5.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide (CID 25097522) is 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide?
The InChIKey is BMVYLRSTLCWYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO3S/c20-16-5-1-13(2-6-16)14-3-8-18(9-4-14)26(24,25)22-17-7-10-19(21)15(11-17)12-23/h1-11,22-23H,12H2.
What are the key properties of 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide?
4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide has a molecular weight of 452.76 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[4-chloro-3-(hydroxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25097522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).