6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide

C11H9ClN2O4S — CID 19734

IUPAC6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide
SMILESC=CCN1C(=O)c2cc(Cl)c(S(N)(=O)=O)cc2C1=O
InChIInChI=1S/C11H9ClN2O4S/c1-2-3-14-10(15)6-4-8(12)9(19(13,17)18)5-7(6)11(14)16/h2,4-5H,1,3H2,(H2,13,17,18)
InChIKeyLDTCLBDGNNENEM-UHFFFAOYSA-N
MW300.72 g/mol
LogP0.77
Rot. Bonds3

About 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide

6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide (PubChem CID 19734) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide.

Molecular Properties

Compound Name6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide
PubChem CID19734
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide
SMILESC=CCN1C(=O)c2cc(Cl)c(S(N)(=O)=O)cc2C1=O
InChIInChI=1S/C11H9ClN2O4S/c1-2-3-14-10(15)6-4-8(12)9(19(13,17)18)5-7(6)11(14)16/h2,4-5H,1,3H2,(H2,13,17,18)
InChIKeyLDTCLBDGNNENEM-UHFFFAOYSA-N
XLogP0.77
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide?
The IUPAC name of 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide (CID 19734) is 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide.
What is the SMILES notation for 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide?
The canonical SMILES for 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide is C=CCN1C(=O)c2cc(Cl)c(S(N)(=O)=O)cc2C1=O.
What is the InChIKey of 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide?
The InChIKey is LDTCLBDGNNENEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c1-2-3-14-10(15)6-4-8(12)9(19(13,17)18)5-7(6)11(14)16/h2,4-5H,1,3H2,(H2,13,17,18).
What are the key properties of 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide?
6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide has a molecular weight of 300.72 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide is sourced from PubChem (CID 19734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).