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

C17H18N4O5S — CID 169328039

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C17H18N4O5S/c1-2-3-8-19-27(25,26)11-6-4-10(5-7-11)21-13(22)9-12-14(15(21)18)17(24)20-16(12)23/h4-7,9,19H,2-3,8,18H2,1H3,(H,20,23,24)
InChIKeyZIFZSYKJURWEJH-UHFFFAOYSA-N
MW390.42 g/mol
LogP0.38
Rot. Bonds6

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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide (PubChem CID 169328039) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide
PubChem CID169328039
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C17H18N4O5S/c1-2-3-8-19-27(25,26)11-6-4-10(5-7-11)21-13(22)9-12-14(15(21)18)17(24)20-16(12)23/h4-7,9,19H,2-3,8,18H2,1H3,(H,20,23,24)
InChIKeyZIFZSYKJURWEJH-UHFFFAOYSA-N
XLogP0.38
TPSA140.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329920
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid
CID 169328651
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate
CID 169328647
N-(3-hydroxypropyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820371
4-(3-aminopropyl)-N-butylbenzenesulfonamide
CID 28807103
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329378
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
4-(3-oxomorpholin-4-yl)-N-pentylbenzenesulfonamide
CID 110372460

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide (CID 169328039) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide is CCCCNS(=O)(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide?
The InChIKey is ZIFZSYKJURWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-2-3-8-19-27(25,26)11-6-4-10(5-7-11)21-13(22)9-12-14(15(21)18)17(24)20-16(12)23/h4-7,9,19H,2-3,8,18H2,1H3,(H,20,23,24).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide has a molecular weight of 390.42 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide is sourced from PubChem (CID 169328039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).