1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide

C13H11Cl3FN3O4S — CID 18786886

IUPAC1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide
SMILESO=C1C2CC(Cl)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C13H11Cl3FN3O4S/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)16)20-12(21)11-1-6(15)4-19(11)13(20)22/h2-3,6,11,18H,1,4-5H2
InChIKeyHXZGOBFLJKSYCQ-UHFFFAOYSA-N
MW430.67 g/mol
LogP2.57
Rot. Bonds4

About 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide

1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide (PubChem CID 18786886) has the molecular formula C13H11Cl3FN3O4S and a molecular weight of 430.67 g/mol. Its IUPAC name is 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide
PubChem CID18786886
Molecular FormulaC13H11Cl3FN3O4S
Molecular Weight430.67 g/mol
Exact Mass428.95
IUPAC Name1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide
SMILESO=C1C2CC(Cl)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C13H11Cl3FN3O4S/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)16)20-12(21)11-1-6(15)4-19(11)13(20)22/h2-3,6,11,18H,1,4-5H2
InChIKeyHXZGOBFLJKSYCQ-UHFFFAOYSA-N
XLogP2.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide (CID 18786886) is 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide is O=C1C2CC(Cl)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.
What is the InChIKey of 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide?
The InChIKey is HXZGOBFLJKSYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3FN3O4S/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)16)20-12(21)11-1-6(15)4-19(11)13(20)22/h2-3,6,11,18H,1,4-5H2.
What are the key properties of 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide?
1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide has a molecular weight of 430.67 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 18786886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).