5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide

C22H25N3O5S — CID 20923170

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC1CCCCC1C
InChIInChI=1S/C22H25N3O5S/c1-14-6-3-4-8-17(14)24-31(28,29)19-12-15(9-10-18(19)30-2)13-25-21(26)16-7-5-11-23-20(16)22(25)27/h5,7,9-12,14,17,24H,3-4,6,8,13H2,1-2H3
InChIKeyVPRJZSXSPJMNAC-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.74
Rot. Bonds6

About 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide (PubChem CID 20923170) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide
PubChem CID20923170
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC1CCCCC1C
InChIInChI=1S/C22H25N3O5S/c1-14-6-3-4-8-17(14)24-31(28,29)19-12-15(9-10-18(19)30-2)13-25-21(26)16-7-5-11-23-20(16)22(25)27/h5,7,9-12,14,17,24H,3-4,6,8,13H2,1-2H3
InChIKeyVPRJZSXSPJMNAC-UHFFFAOYSA-N
XLogP2.74
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide (CID 20923170) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC1CCCCC1C.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide?
The InChIKey is VPRJZSXSPJMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-6-3-4-8-17(14)24-31(28,29)19-12-15(9-10-18(19)30-2)13-25-21(26)16-7-5-11-23-20(16)22(25)27/h5,7,9-12,14,17,24H,3-4,6,8,13H2,1-2H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 20923170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).