2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide

C25H30N4O5S — CID 169330130

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide
SMILESNc1c2c(cc(=O)n1-c1ccccc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(=O)NC2=O
InChIInChI=1S/C25H30N4O5S/c26-23-22-18(24(31)27-25(22)32)15-21(30)28(23)19-13-7-8-14-20(19)35(33,34)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-17H,1-6,9-12,26H2,(H,27,31,32)
InChIKeyJQWHXZGJPZINKI-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.96
Rot. Bonds5

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide (PubChem CID 169330130) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide
PubChem CID169330130
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide
SMILESNc1c2c(cc(=O)n1-c1ccccc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(=O)NC2=O
InChIInChI=1S/C25H30N4O5S/c26-23-22-18(24(31)27-25(22)32)15-21(30)28(23)19-13-7-8-14-20(19)35(33,34)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-17H,1-6,9-12,26H2,(H,27,31,32)
InChIKeyJQWHXZGJPZINKI-UHFFFAOYSA-N
XLogP2.96
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689
4-amino-5-[2-(cyclohexylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329157
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328558
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169328566
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327740
4-amino-5-[1-(oxan-2-yl)indazol-7-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329679

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide (CID 169330130) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide is Nc1c2c(cc(=O)n1-c1ccccc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide?
The InChIKey is JQWHXZGJPZINKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c26-23-22-18(24(31)27-25(22)32)15-21(30)28(23)19-13-7-8-14-20(19)35(33,34)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-17H,1-6,9-12,26H2,(H,27,31,32).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide has a molecular weight of 498.61 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide is sourced from PubChem (CID 169330130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).