3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide

C20H19N5O3S — CID 139366417

IUPAC3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide
SMILESCOCCNc1ccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N
InChIInChI=1S/C20H19N5O3S/c1-13-3-5-18(20-19(13)15(11-22)12-24-20)25-29(26,27)16-4-6-17(14(9-16)10-21)23-7-8-28-2/h3-6,9,12,23-25H,7-8H2,1-2H3
InChIKeyWTOZHFNSRDXILQ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.08
Rot. Bonds7

About 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide

3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide (PubChem CID 139366417) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide
PubChem CID139366417
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide
SMILESCOCCNc1ccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N
InChIInChI=1S/C20H19N5O3S/c1-13-3-5-18(20-19(13)15(11-22)12-24-20)25-29(26,27)16-4-6-17(14(9-16)10-21)23-7-8-28-2/h3-6,9,12,23-25H,7-8H2,1-2H3
InChIKeyWTOZHFNSRDXILQ-UHFFFAOYSA-N
XLogP3.08
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide with MolForge

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Related Compounds

E 7820
CID 196970
N-(3-cyano-1H-indol-7-yl)-5-methylpyridine-3-sulfonamide
CID 11312975
4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
CID 126455840
N-(3-cyano-1H-indol-7-yl)pyridine-3-sulfonamide
CID 44306638
4-Cyano-N-1H-indol-7-ylbenzenesulfonamide
CID 10494228
Desmethyl-E7820
CID 10591911
4-cyano-N-(3-cyano-1H-indol-7-yl)benzenesulfonamide
CID 10639558
N-(1-(1H-indol-3-yl)propan-2-yl)-3-cyanobenzenesulfonamide
CID 44431139
3-cyano-N-(3-cyano-4-fluoro-1H-indol-7-yl)benzenesulfonamide
CID 139366201
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide
CID 139210919
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 139366348
N-(3-cyano-4-methyl-1H-indol-7-yl)-2,4-difluorobenzenesulfonamide
CID 155116682

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide (CID 139366417) is 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide is COCCNc1ccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N.
What is the InChIKey of 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide?
The InChIKey is WTOZHFNSRDXILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-3-5-18(20-19(13)15(11-22)12-24-20)25-29(26,27)16-4-6-17(14(9-16)10-21)23-7-8-28-2/h3-6,9,12,23-25H,7-8H2,1-2H3.
What are the key properties of 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide?
3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide is sourced from PubChem (CID 139366417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).