4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide

C16H11ClF3N3O4S — CID 121022939

IUPAC4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O4S/c17-12-4-3-9(8-11(12)16(18,19)20)28(26,27)22-6-7-23-14(24)10-2-1-5-21-13(10)15(23)25/h1-5,8,22H,6-7H2
InChIKeyBUVNJOJVWKECHU-UHFFFAOYSA-N
MW433.80 g/mol
LogP2.33
Rot. Bonds5

About 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 121022939) has the molecular formula C16H11ClF3N3O4S and a molecular weight of 433.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID121022939
Molecular FormulaC16H11ClF3N3O4S
Molecular Weight433.80 g/mol
Exact Mass433.01
IUPAC Name4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O4S/c17-12-4-3-9(8-11(12)16(18,19)20)28(26,27)22-6-7-23-14(24)10-2-1-5-21-13(10)15(23)25/h1-5,8,22H,6-7H2
InChIKeyBUVNJOJVWKECHU-UHFFFAOYSA-N
XLogP2.33
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
CID 113202650
5-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-2-sulfonamide
CID 113082213
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113082197
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113082199
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113082221
4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
CID 115628739
N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914244
4-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55520974
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20914309
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 20914325

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 121022939) is 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide is O=C1c2cccnc2C(=O)N1CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BUVNJOJVWKECHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O4S/c17-12-4-3-9(8-11(12)16(18,19)20)28(26,27)22-6-7-23-14(24)10-2-1-5-21-13(10)15(23)25/h1-5,8,22H,6-7H2.
What are the key properties of 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 433.80 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121022939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).