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

C18H19N3O4S — CID 113082197

IUPACN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCN2C(=O)c3cccnc3C2=O)c(C)c1
InChIInChI=1S/C18H19N3O4S/c1-11-9-12(2)16(13(3)10-11)26(24,25)20-7-8-21-17(22)14-5-4-6-19-15(14)18(21)23/h4-6,9-10,20H,7-8H2,1-3H3
InChIKeySPGVURSKXTYHNB-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.58
Rot. Bonds5

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

N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 113082197) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID113082197
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCN2C(=O)c3cccnc3C2=O)c(C)c1
InChIInChI=1S/C18H19N3O4S/c1-11-9-12(2)16(13(3)10-11)26(24,25)20-7-8-21-17(22)14-5-4-6-19-15(14)18(21)23/h4-6,9-10,20H,7-8H2,1-3H3
InChIKeySPGVURSKXTYHNB-UHFFFAOYSA-N
XLogP1.58
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.58
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]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113082221
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113082199
(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
CID 121022937
5-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-2-sulfonamide
CID 113082213
4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121022939
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 113082105
N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914188
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide
CID 20917719
N-(4-chloro-2-methylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914152
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(3-methylphenyl)propanamide
CID 113202571
phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
CID 121022932

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (CID 113082197) is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCN2C(=O)c3cccnc3C2=O)c(C)c1.
What is the InChIKey of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is SPGVURSKXTYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11-9-12(2)16(13(3)10-11)26(24,25)20-7-8-21-17(22)14-5-4-6-19-15(14)18(21)23/h4-6,9-10,20H,7-8H2,1-3H3.
What are the key properties of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 373.43 g/mol, XLogP of 1.58, 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]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 113082197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).