4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide

C15H16BrNO3S3 — CID 164612609

IUPAC4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(SCC(O)CSc2ccccc2Br)cc1
InChIInChI=1S/C15H16BrNO3S3/c16-14-3-1-2-4-15(14)22-10-11(18)9-21-12-5-7-13(8-6-12)23(17,19)20/h1-8,11,18H,9-10H2,(H2,17,19,20)
InChIKeyPVAZHPAUIJUNRE-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.34
Rot. Bonds7

About 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide

4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide (PubChem CID 164612609) has the molecular formula C15H16BrNO3S3 and a molecular weight of 434.40 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide
PubChem CID164612609
Molecular FormulaC15H16BrNO3S3
Molecular Weight434.40 g/mol
Exact Mass432.95
IUPAC Name4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(SCC(O)CSc2ccccc2Br)cc1
InChIInChI=1S/C15H16BrNO3S3/c16-14-3-1-2-4-15(14)22-10-11(18)9-21-12-5-7-13(8-6-12)23(17,19)20/h1-8,11,18H,9-10H2,(H2,17,19,20)
InChIKeyPVAZHPAUIJUNRE-UHFFFAOYSA-N
XLogP3.34
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide?
The IUPAC name of 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide (CID 164612609) is 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide?
The canonical SMILES for 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide is NS(=O)(=O)c1ccc(SCC(O)CSc2ccccc2Br)cc1.
What is the InChIKey of 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide?
The InChIKey is PVAZHPAUIJUNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S3/c16-14-3-1-2-4-15(14)22-10-11(18)9-21-12-5-7-13(8-6-12)23(17,19)20/h1-8,11,18H,9-10H2,(H2,17,19,20).
What are the key properties of 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide?
4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide has a molecular weight of 434.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)sulfanyl-2-hydroxypropyl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 164612609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).