3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide

C19H19BrClNO6S — CID 167556790

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C19H19BrClNO6S/c20-12-3-4-16(23)17(7-12)29(26,27)10-11-6-13(21)8-15(18(11)24)19(25)22-9-14-2-1-5-28-14/h3-4,6-8,14,23-24H,1-2,5,9-10H2,(H,22,25)
InChIKeyDCPGXYAKSKJIJG-UHFFFAOYSA-N
MW504.79 g/mol
LogP3.40
Rot. Bonds6

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 167556790) has the molecular formula C19H19BrClNO6S and a molecular weight of 504.79 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide
PubChem CID167556790
Molecular FormulaC19H19BrClNO6S
Molecular Weight504.79 g/mol
Exact Mass502.98
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C19H19BrClNO6S/c20-12-3-4-16(23)17(7-12)29(26,27)10-11-6-13(21)8-15(18(11)24)19(25)22-9-14-2-1-5-28-14/h3-4,6-8,14,23-24H,1-2,5,9-10H2,(H,22,25)
InChIKeyDCPGXYAKSKJIJG-UHFFFAOYSA-N
XLogP3.40
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.79
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 155598084
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25331442
5-[(4-bromophenyl)sulfamoyl]-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2083754
2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65368764
5-chloro-2-iodo-N-(oxolan-2-ylmethyl)benzamide
CID 47187984
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-amino-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 28690163
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022131
6-bromo-2-(2-chlorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184810
5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide
CID 2401892
5-bromo-N-(oxolan-2-ylmethyl)-4-sulfamoylfuran-2-carboxamide
CID 65374946
4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65370814

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide (CID 167556790) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)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-(oxolan-2-ylmethyl)benzamide?
The InChIKey is DCPGXYAKSKJIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO6S/c20-12-3-4-16(23)17(7-12)29(26,27)10-11-6-13(21)8-15(18(11)24)19(25)22-9-14-2-1-5-28-14/h3-4,6-8,14,23-24H,1-2,5,9-10H2,(H,22,25).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 504.79 g/mol, XLogP of 3.40, 6 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-hydroxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 167556790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).