N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide

C19H21N3O4S2 — CID 20917706

IUPACN-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C19H21N3O4S2/c1-21(13-6-3-2-4-7-13)28(25,26)16-10-9-14(27-16)12-22-18(23)15-8-5-11-20-17(15)19(22)24/h5,8-11,13H,2-4,6-7,12H2,1H3
InChIKeyWGGMCYPXXHIYOH-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.89
Rot. Bonds5

About N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide

N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide (PubChem CID 20917706) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide
PubChem CID20917706
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C19H21N3O4S2/c1-21(13-6-3-2-4-7-13)28(25,26)16-10-9-14(27-16)12-22-18(23)15-8-5-11-20-17(15)19(22)24/h5,8-11,13H,2-4,6-7,12H2,1H3
InChIKeyWGGMCYPXXHIYOH-UHFFFAOYSA-N
XLogP2.89
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20917695
6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20917687
N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide
CID 20917719
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
CID 20917677
6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20970005
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 20917747
5-(2-aminoethyl)-N-cyclopentyl-N-methylthiophene-2-sulfonamide
CID 43520978
2-[5-[cyclopentyl(methyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 43213263
6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 6626101
N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
CID 20917795
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
5-(aminomethyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide
CID 43332877

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide (CID 20917706) is N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1.
What is the InChIKey of N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is WGGMCYPXXHIYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-21(13-6-3-2-4-7-13)28(25,26)16-10-9-14(27-16)12-22-18(23)15-8-5-11-20-17(15)19(22)24/h5,8-11,13H,2-4,6-7,12H2,1H3.
What are the key properties of N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide?
N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 419.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 20917706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).