4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C18H17ClN4O4S2 — CID 2938153

IUPAC4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)s1
InChIInChI=1S/C18H17ClN4O4S2/c1-2-15-20-21-18(28-15)22-29(26,27)12-6-4-11(5-7-12)23-16(24)13-8-3-10(19)9-14(13)17(23)25/h3-7,13-14H,2,8-9H2,1H3,(H,21,22)
InChIKeyGOYXOHNHXVFKCM-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.92
Rot. Bonds5

About 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 2938153) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID2938153
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)s1
InChIInChI=1S/C18H17ClN4O4S2/c1-2-15-20-21-18(28-15)22-29(26,27)12-6-4-11(5-7-12)23-16(24)13-8-3-10(19)9-14(13)17(23)25/h3-7,13-14H,2,8-9H2,1H3,(H,21,22)
InChIKeyGOYXOHNHXVFKCM-UHFFFAOYSA-N
XLogP2.92
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 2938153) is 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)s1.
What is the InChIKey of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is GOYXOHNHXVFKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c1-2-15-20-21-18(28-15)22-29(26,27)12-6-4-11(5-7-12)23-16(24)13-8-3-10(19)9-14(13)17(23)25/h3-7,13-14H,2,8-9H2,1H3,(H,21,22).
What are the key properties of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 452.95 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 2938153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).