3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide

C20H22BrClN2O6S — CID 167540743

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C20H22BrClN2O6S/c21-14-1-2-17(25)18(10-14)31(28,29)12-13-9-15(22)11-16(19(13)26)20(27)23-3-4-24-5-7-30-8-6-24/h1-2,9-11,25-26H,3-8,12H2,(H,23,27)
InChIKeyBDUXUYQMYYJNLE-UHFFFAOYSA-N
MW533.83 g/mol
LogP2.55
Rot. Bonds7

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 167540743) has the molecular formula C20H22BrClN2O6S and a molecular weight of 533.83 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID167540743
Molecular FormulaC20H22BrClN2O6S
Molecular Weight533.83 g/mol
Exact Mass532.01
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C20H22BrClN2O6S/c21-14-1-2-17(25)18(10-14)31(28,29)12-13-9-15(22)11-16(19(13)26)20(27)23-3-4-24-5-7-30-8-6-24/h1-2,9-11,25-26H,3-8,12H2,(H,23,27)
InChIKeyBDUXUYQMYYJNLE-UHFFFAOYSA-N
XLogP2.55
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.83
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
CID 47100697
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 167556790
5-bromo-2-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 51155963
5-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 155597994
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide
CID 167553401
2-hydroxy-5-iodo-N-(2-morpholin-4-ylethyl)benzamide
CID 103600398
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 155598084
5-chloro-2-hydroxy-N-(morpholin-4-ylmethyl)benzamide
CID 86181913
2,4-dichloro-N-[4-chloro-2-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 991469
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide (CID 167540743) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is BDUXUYQMYYJNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O6S/c21-14-1-2-17(25)18(10-14)31(28,29)12-13-9-15(22)11-16(19(13)26)20(27)23-3-4-24-5-7-30-8-6-24/h1-2,9-11,25-26H,3-8,12H2,(H,23,27).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 533.83 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 167540743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).