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

C21H16ClN3O4S — CID 20914244

IUPACN-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O4S/c22-16-7-3-14(4-8-16)12-24-30(28,29)17-9-5-15(6-10-17)13-25-20(26)18-2-1-11-23-19(18)21(25)27/h1-11,24H,12-13H2
InChIKeyYTTHCDSOQLILJJ-UHFFFAOYSA-N
MW441.90 g/mol
LogP3.01
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (PubChem CID 20914244) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
PubChem CID20914244
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O4S/c22-16-7-3-14(4-8-16)12-24-30(28,29)17-9-5-15(6-10-17)13-25-20(26)18-2-1-11-23-19(18)21(25)27/h1-11,24H,12-13H2
InChIKeyYTTHCDSOQLILJJ-UHFFFAOYSA-N
XLogP3.01
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 53.01
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

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
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide
CID 20914315
N-(2,4-difluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914253
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
CID 20914259
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 46276526
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20917840
N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914323
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
6-[[4-(aminomethyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 60998117
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 20914238

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (CID 20914244) is N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The InChIKey is YTTHCDSOQLILJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c22-16-7-3-14(4-8-16)12-24-30(28,29)17-9-5-15(6-10-17)13-25-20(26)18-2-1-11-23-19(18)21(25)27/h1-11,24H,12-13H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide has a molecular weight of 441.90 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 20914244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).