N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide

C21H16ClN3O5S — CID 20914323

IUPACN-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1Cl
InChIInChI=1S/C21H16ClN3O5S/c1-30-18-9-6-14(11-17(18)22)24-31(28,29)15-7-4-13(5-8-15)12-25-20(26)16-3-2-10-23-19(16)21(25)27/h2-11,24H,12H2,1H3
InChIKeyDWHDDKORDDGHPL-UHFFFAOYSA-N
MW457.90 g/mol
LogP3.34
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide

N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (PubChem CID 20914323) has the molecular formula C21H16ClN3O5S and a molecular weight of 457.90 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
PubChem CID20914323
Molecular FormulaC21H16ClN3O5S
Molecular Weight457.90 g/mol
Exact Mass457.05
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1Cl
InChIInChI=1S/C21H16ClN3O5S/c1-30-18-9-6-14(11-17(18)22)24-31(28,29)15-7-4-13(5-8-15)12-25-20(26)16-3-2-10-23-19(16)21(25)27/h2-11,24H,12H2,1H3
InChIKeyDWHDDKORDDGHPL-UHFFFAOYSA-N
XLogP3.34
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 20914238
N-(2,4-dimethoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914226
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 20923163
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003
N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923111
N-[3-(dimethylamino)-4-methylphenyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914342
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 46276526
N-[3-(dimethylamino)-4-methylphenyl]-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923195
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
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
CID 20914259
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (CID 20914323) is N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The InChIKey is DWHDDKORDDGHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5S/c1-30-18-9-6-14(11-17(18)22)24-31(28,29)15-7-4-13(5-8-15)12-25-20(26)16-3-2-10-23-19(16)21(25)27/h2-11,24H,12H2,1H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide has a molecular weight of 457.90 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 20914323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).