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

C18H17BrClNO6S — CID 167601800

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide
SMILESO=C(N[C@H]1CCOC1)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C18H17BrClNO6S/c19-11-1-2-15(22)16(6-11)28(25,26)9-10-5-12(20)7-14(17(10)23)18(24)21-13-3-4-27-8-13/h1-2,5-7,13,22-23H,3-4,8-9H2,(H,21,24)/t13-/m0/s1
InChIKeyJVNKKUOZHFNAGW-ZDUSSCGKSA-N
MW490.76 g/mol
LogP3.01
Rot. Bonds5

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

3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide (PubChem CID 167601800) has the molecular formula C18H17BrClNO6S and a molecular weight of 490.76 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide
PubChem CID167601800
Molecular FormulaC18H17BrClNO6S
Molecular Weight490.76 g/mol
Exact Mass488.96
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide
SMILESO=C(N[C@H]1CCOC1)c1cc(Cl)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C18H17BrClNO6S/c19-11-1-2-15(22)16(6-11)28(25,26)9-10-5-12(20)7-14(17(10)23)18(24)21-13-3-4-27-8-13/h1-2,5-7,13,22-23H,3-4,8-9H2,(H,21,24)/t13-/m0/s1
InChIKeyJVNKKUOZHFNAGW-ZDUSSCGKSA-N
XLogP3.01
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.76
LogP ≤ 53.01
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-hydroxy-N-[(3S)-oxolan-3-yl]benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide (CID 167601800) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide is O=C(N[C@H]1CCOC1)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-[(3S)-oxolan-3-yl]benzamide?
The InChIKey is JVNKKUOZHFNAGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17BrClNO6S/c19-11-1-2-15(22)16(6-11)28(25,26)9-10-5-12(20)7-14(17(10)23)18(24)21-13-3-4-27-8-13/h1-2,5-7,13,22-23H,3-4,8-9H2,(H,21,24)/t13-/m0/s1.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-[(3S)-oxolan-3-yl]benzamide has a molecular weight of 490.76 g/mol, XLogP of 3.01, 5 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-[(3S)-oxolan-3-yl]benzamide is sourced from PubChem (CID 167601800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).