2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine

C15H15ClN4O4S — CID 6556236

IUPAC2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1
InChIInChI=1S/C15H15ClN4O4S/c16-8-1-6-11-12(7-8)14(22)20(13(11)21)9-2-4-10(5-3-9)25(23,24)19-15(17)18/h1-5,11-12H,6-7H2,(H4,17,18,19)/t11-,12-/m0/s1
InChIKeyGWGMPAPKEJIMBI-RYUDHWBXSA-N
MW382.83 g/mol
LogP0.67
Rot. Bonds3

About 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine

2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine (PubChem CID 6556236) has the molecular formula C15H15ClN4O4S and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine
PubChem CID6556236
Molecular FormulaC15H15ClN4O4S
Molecular Weight382.83 g/mol
Exact Mass382.05
IUPAC Name2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1
InChIInChI=1S/C15H15ClN4O4S/c16-8-1-6-11-12(7-8)14(22)20(13(11)21)9-2-4-10(5-3-9)25(23,24)19-15(17)18/h1-5,11-12H,6-7H2,(H4,17,18,19)/t11-,12-/m0/s1
InChIKeyGWGMPAPKEJIMBI-RYUDHWBXSA-N
XLogP0.67
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 3137721
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2907875
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7121376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine (CID 6556236) is 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine is NC(N)=NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine?
The InChIKey is GWGMPAPKEJIMBI-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H15ClN4O4S/c16-8-1-6-11-12(7-8)14(22)20(13(11)21)9-2-4-10(5-3-9)25(23,24)19-15(17)18/h1-5,11-12H,6-7H2,(H4,17,18,19)/t11-,12-/m0/s1.
What are the key properties of 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine?
2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine has a molecular weight of 382.83 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine is sourced from PubChem (CID 6556236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).