2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide

C16H14ClFN2O5S — CID 59887653

IUPAC2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide
SMILESCOS(=O)NC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H14ClFN2O5S/c1-25-26(24)19-14(21)10-6-13(12(18)7-11(10)17)20-15(22)8-4-2-3-5-9(8)16(20)23/h6-7H,2-5H2,1H3,(H,19,21)
InChIKeyYETNGWACFWZVCZ-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.18
Rot. Bonds4

About 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide

2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide (PubChem CID 59887653) has the molecular formula C16H14ClFN2O5S and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide.

Molecular Properties

Compound Name2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide
PubChem CID59887653
Molecular FormulaC16H14ClFN2O5S
Molecular Weight400.82 g/mol
Exact Mass400.03
IUPAC Name2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide
SMILESCOS(=O)NC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H14ClFN2O5S/c1-25-26(24)19-14(21)10-6-13(12(18)7-11(10)17)20-15(22)8-4-2-3-5-9(8)16(20)23/h6-7H,2-5H2,1H3,(H,19,21)
InChIKeyYETNGWACFWZVCZ-UHFFFAOYSA-N
XLogP2.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide?
The IUPAC name of 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide (CID 59887653) is 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide.
What is the SMILES notation for 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide?
The canonical SMILES for 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide is COS(=O)NC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide?
The InChIKey is YETNGWACFWZVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O5S/c1-25-26(24)19-14(21)10-6-13(12(18)7-11(10)17)20-15(22)8-4-2-3-5-9(8)16(20)23/h6-7H,2-5H2,1H3,(H,19,21).
What are the key properties of 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide?
2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide has a molecular weight of 400.82 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide is sourced from PubChem (CID 59887653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).