1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide

C14H13Cl2F2N3O4S — CID 18786896

IUPAC1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide
SMILESO=C1C2CC(F)CCN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C14H13Cl2F2N3O4S/c15-6-26(24,25)19-10-5-11(9(18)4-8(10)16)21-13(22)12-3-7(17)1-2-20(12)14(21)23/h4-5,7,12,19H,1-3,6H2
InChIKeyVQKGHUUGVYUAEW-UHFFFAOYSA-N
MW428.24 g/mol
LogP2.69
Rot. Bonds4

About 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide

1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide (PubChem CID 18786896) has the molecular formula C14H13Cl2F2N3O4S and a molecular weight of 428.24 g/mol. Its IUPAC name is 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide
PubChem CID18786896
Molecular FormulaC14H13Cl2F2N3O4S
Molecular Weight428.24 g/mol
Exact Mass427.00
IUPAC Name1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide
SMILESO=C1C2CC(F)CCN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C14H13Cl2F2N3O4S/c15-6-26(24,25)19-10-5-11(9(18)4-8(10)16)21-13(22)12-3-7(17)1-2-20(12)14(21)23/h4-5,7,12,19H,1-3,6H2
InChIKeyVQKGHUUGVYUAEW-UHFFFAOYSA-N
XLogP2.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 52.69
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-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide (CID 18786896) is 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide is O=C1C2CC(F)CCN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.
What is the InChIKey of 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide?
The InChIKey is VQKGHUUGVYUAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F2N3O4S/c15-6-26(24,25)19-10-5-11(9(18)4-8(10)16)21-13(22)12-3-7(17)1-2-20(12)14(21)23/h4-5,7,12,19H,1-3,6H2.
What are the key properties of 1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide?
1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide has a molecular weight of 428.24 g/mol, XLogP of 2.69, 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-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 18786896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).