N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H20N4O4S — CID 648190

IUPACN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C21H20N4O4S/c1-14-3-2-4-15-11-16(13-22)21(25-20(14)15)23-7-8-24-30(26,27)17-5-6-18-19(12-17)29-10-9-28-18/h2-6,11-12,24H,7-10H2,1H3,(H,23,25)
InChIKeyXXXAYHZQJXGIKW-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.58
Rot. Bonds6

About N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 648190) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID648190
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C21H20N4O4S/c1-14-3-2-4-15-11-16(13-22)21(25-20(14)15)23-7-8-24-30(26,27)17-5-6-18-19(12-17)29-10-9-28-18/h2-6,11-12,24H,7-10H2,1H3,(H,23,25)
InChIKeyXXXAYHZQJXGIKW-UHFFFAOYSA-N
XLogP2.58
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[3-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-propyl]-benzenesulfonamide
CID 652032
N-[2-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-ethyl]-benzenesulfonamide
CID 653027
2-[4-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperazin-1-yl]-6-methyl-quinoline-3-carbonitrile
CID 3214073
N-[3-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-propyl]-4-methyl-benzenesulfonamide
CID 3221651
2-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile
CID 3214072
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
CID 2563217
N-[3-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-propyl]-4-fluoro-benzenesulfonamide
CID 3221652
2-{4-[(4-Methoxyphenyl)sulfonyl]piperazin-1-yl}-4-methylquinoline
CID 17587530
4-[4-(3,4-Diethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylquinazoline
CID 40087277
3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide
CID 42423739
2-[4-(1,3-Benzodioxol-5-ylsulfonyl)piperazin-1-yl]quinoline
CID 145979386
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 3221656

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 648190) is N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12.
What is the InChIKey of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is XXXAYHZQJXGIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-14-3-2-4-15-11-16(13-22)21(25-20(14)15)23-7-8-24-30(26,27)17-5-6-18-19(12-17)29-10-9-28-18/h2-6,11-12,24H,7-10H2,1H3,(H,23,25).
What are the key properties of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 648190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).