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

C13H12Cl2FN3O5S — CID 10982513

IUPACN-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide
SMILESO=C1[C@H]2C[C@@H](O)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C13H12Cl2FN3O5S/c14-5-25(23,24)17-9-3-10(8(16)2-7(9)15)19-12(21)11-1-6(20)4-18(11)13(19)22/h2-3,6,11,17,20H,1,4-5H2/t6-,11-/m1/s1
InChIKeyWRYNMXMIXJDOSS-KSBSHMNSSA-N
MW412.23 g/mol
LogP1.32
Rot. Bonds4

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

N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide (PubChem CID 10982513) has the molecular formula C13H12Cl2FN3O5S and a molecular weight of 412.23 g/mol. Its IUPAC name is N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide
PubChem CID10982513
Molecular FormulaC13H12Cl2FN3O5S
Molecular Weight412.23 g/mol
Exact Mass410.99
IUPAC NameN-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide
SMILESO=C1[C@H]2C[C@@H](O)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C13H12Cl2FN3O5S/c14-5-25(23,24)17-9-3-10(8(16)2-7(9)15)19-12(21)11-1-6(20)4-18(11)13(19)22/h2-3,6,11,17,20H,1,4-5H2/t6-,11-/m1/s1
InChIKeyWRYNMXMIXJDOSS-KSBSHMNSSA-N
XLogP1.32
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Profluazol
CID 11037075
N-[5-[(6R,7aR)-6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide
CID 18739767
1-chloro-N-[2-chloro-4-fluoro-5-(6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]methanesulfonamide
CID 18760839
1-[[4-Chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 18760846
1-chloro-N-[2-chloro-4-fluoro-5-(hexahydro-7-hydroxy-1,3-dioxoimidazo[1,5-a]pyridin-2(3H)-yl)phenyl]methanesulfonamide
CID 18786884
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
N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide
CID 18786888
1-chloro-N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]methanesulfonamide
CID 21933486
(6S-cis)-1-chloro-N-[2-chloro-5-(6-chlorotetrahydro-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-4-fluorophenyl]methanesulfonamide
CID 21968477
(6S-cis)-N-[2-chloro-4-fluoro-5-(6-fluorotetrahydro-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)phenyl]-N-[(chloromethyl)sulfonyl]acetamide
CID 21968478
(6S-cis)-1-chloro-N-[2-chloro-4-fluoro-5-(6-fluorotetrahydro-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)phenyl]-N-ethylmethanesulfonamide
CID 21968480
N-[5-[(6S,7aR)-6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloro-N-methylmethanesulfonamide
CID 21968481

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide?
The IUPAC name of N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide (CID 10982513) is N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide.
What is the SMILES notation for N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide?
The canonical SMILES for N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide is O=C1[C@H]2C[C@@H](O)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.
What is the InChIKey of N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide?
The InChIKey is WRYNMXMIXJDOSS-KSBSHMNSSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O5S/c14-5-25(23,24)17-9-3-10(8(16)2-7(9)15)19-12(21)11-1-6(20)4-18(11)13(19)22/h2-3,6,11,17,20H,1,4-5H2/t6-,11-/m1/s1.
What are the key properties of N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide?
N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide has a molecular weight of 412.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6R,7aR)-6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide is sourced from PubChem (CID 10982513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).