3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide

C17H16Cl2FNO4S — CID 130177528

IUPAC3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CO)c(Cl)c1
InChIInChI=1S/C17H16Cl2FNO4S/c1-2-26(24,25)16-4-3-12(18)5-11(16)8-21-17(23)10-6-14(19)13(9-22)15(20)7-10/h3-7,22H,2,8-9H2,1H3,(H,21,23)
InChIKeyKXIXYNMIDSLGGM-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.35
Rot. Bonds6

About 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide

3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide (PubChem CID 130177528) has the molecular formula C17H16Cl2FNO4S and a molecular weight of 420.29 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide
PubChem CID130177528
Molecular FormulaC17H16Cl2FNO4S
Molecular Weight420.29 g/mol
Exact Mass419.02
IUPAC Name3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CO)c(Cl)c1
InChIInChI=1S/C17H16Cl2FNO4S/c1-2-26(24,25)16-4-3-12(18)5-11(16)8-21-17(23)10-6-14(19)13(9-22)15(20)7-10/h3-7,22H,2,8-9H2,1H3,(H,21,23)
InChIKeyKXIXYNMIDSLGGM-UHFFFAOYSA-N
XLogP3.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide (CID 130177528) is 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide?
The InChIKey is KXIXYNMIDSLGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO4S/c1-2-26(24,25)16-4-3-12(18)5-11(16)8-21-17(23)10-6-14(19)13(9-22)15(20)7-10/h3-7,22H,2,8-9H2,1H3,(H,21,23).
What are the key properties of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide?
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide has a molecular weight of 420.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-fluoro-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 130177528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).