3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide

C20H17N5O8S2 — CID 169330179

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1cccc(NS(=O)(=O)c2ccc(O)c(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)c1
InChIInChI=1S/C20H17N5O8S2/c1-34(30,31)23-10-3-2-4-11(7-10)24-35(32,33)12-5-6-15(26)14(8-12)25-16(27)9-13-17(18(25)21)20(29)22-19(13)28/h2-9,23-24,26H,21H2,1H3,(H,22,28,29)
InChIKeyNRAISJQYBLGBFE-UHFFFAOYSA-N
MW519.52 g/mol
LogP0.18
Rot. Bonds6

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide (PubChem CID 169330179) has the molecular formula C20H17N5O8S2 and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
PubChem CID169330179
Molecular FormulaC20H17N5O8S2
Molecular Weight519.52 g/mol
Exact Mass519.05
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1cccc(NS(=O)(=O)c2ccc(O)c(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)c1
InChIInChI=1S/C20H17N5O8S2/c1-34(30,31)23-10-3-2-4-11(7-10)24-35(32,33)12-5-6-15(26)14(8-12)25-16(27)9-13-17(18(25)21)20(29)22-19(13)28/h2-9,23-24,26H,21H2,1H3,(H,22,28,29)
InChIKeyNRAISJQYBLGBFE-UHFFFAOYSA-N
XLogP0.18
TPSA206.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]benzamide
CID 130406205
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689
4-amino-5-(8-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330230
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
CID 169330386
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
1-[3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]phenyl]-3-phenylurea
CID 56560659
N-(3-iodophenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 56582438

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide (CID 169330179) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide is CS(=O)(=O)Nc1cccc(NS(=O)(=O)c2ccc(O)c(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)c1.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide?
The InChIKey is NRAISJQYBLGBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O8S2/c1-34(30,31)23-10-3-2-4-11(7-10)24-35(32,33)12-5-6-15(26)14(8-12)25-16(27)9-13-17(18(25)21)20(29)22-19(13)28/h2-9,23-24,26H,21H2,1H3,(H,22,28,29).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide has a molecular weight of 519.52 g/mol, XLogP of 0.18, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide is sourced from PubChem (CID 169330179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).