N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

C16H14FN3O4S — CID 113082199

IUPACN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C16H14FN3O4S/c1-10-9-11(17)4-5-13(10)25(23,24)19-7-8-20-15(21)12-3-2-6-18-14(12)16(20)22/h2-6,9,19H,7-8H2,1H3
InChIKeyARNNVWOPQDPPTF-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.10
Rot. Bonds5

About N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 113082199) has the molecular formula C16H14FN3O4S and a molecular weight of 363.37 g/mol. Its IUPAC name is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID113082199
Molecular FormulaC16H14FN3O4S
Molecular Weight363.37 g/mol
Exact Mass363.07
IUPAC NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C16H14FN3O4S/c1-10-9-11(17)4-5-13(10)25(23,24)19-7-8-20-15(21)12-3-2-6-18-14(12)16(20)22/h2-6,9,19H,7-8H2,1H3
InChIKeyARNNVWOPQDPPTF-UHFFFAOYSA-N
XLogP1.10
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.10
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-[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]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113082221
5-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-2-sulfonamide
CID 113082213
4-fluoro-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 110716621
N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
CID 20917868
4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121022939
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20917840
(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
CID 121022937
4-fluoro-2-methyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 110756676
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 46277864
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide
CID 20917803
N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914188

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 113082199) is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCN1C(=O)c2cccnc2C1=O.
What is the InChIKey of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is ARNNVWOPQDPPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4S/c1-10-9-11(17)4-5-13(10)25(23,24)19-7-8-20-15(21)12-3-2-6-18-14(12)16(20)22/h2-6,9,19H,7-8H2,1H3.
What are the key properties of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 363.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 113082199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).