3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide

C13H11BrClNO6S2 — CID 167553401

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C13H11BrClNO6S2/c14-8-1-2-10(17)11(4-8)23(19,20)6-7-3-9(15)5-12(13(7)18)24(16,21)22/h1-5,17-18H,6H2,(H2,16,21,22)
InChIKeyCRVIXJQTTROFCK-UHFFFAOYSA-N
MW456.72 g/mol
LogP2.13
Rot. Bonds4

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide (PubChem CID 167553401) has the molecular formula C13H11BrClNO6S2 and a molecular weight of 456.72 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide
PubChem CID167553401
Molecular FormulaC13H11BrClNO6S2
Molecular Weight456.72 g/mol
Exact Mass454.89
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C13H11BrClNO6S2/c14-8-1-2-10(17)11(4-8)23(19,20)6-7-3-9(15)5-12(13(7)18)24(16,21)22/h1-5,17-18H,6H2,(H2,16,21,22)
InChIKeyCRVIXJQTTROFCK-UHFFFAOYSA-N
XLogP2.13
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.72
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide (CID 167553401) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide is NS(=O)(=O)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide?
The InChIKey is CRVIXJQTTROFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO6S2/c14-8-1-2-10(17)11(4-8)23(19,20)6-7-3-9(15)5-12(13(7)18)24(16,21)22/h1-5,17-18H,6H2,(H2,16,21,22).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide has a molecular weight of 456.72 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 167553401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).