N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide

C24H21FN6O3S — CID 76580938

IUPACN-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESC/N=C/C(=CN)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(OC)c(F)c4)c3)cc2n1
InChIInChI=1S/C24H21FN6O3S/c1-27-11-17(10-26)23-14-29-21-5-3-15(8-22(21)30-23)16-7-18(13-28-12-16)31-35(32,33)19-4-6-24(34-2)20(25)9-19/h3-14,31H,26H2,1-2H3/b17-10?,27-11+
InChIKeyMDYYGSZXUZKLGB-JULKJYOOSA-N
MW492.54 g/mol
LogP3.64
Rot. Bonds7

About N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 76580938) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID76580938
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC NameN-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESC/N=C/C(=CN)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(OC)c(F)c4)c3)cc2n1
InChIInChI=1S/C24H21FN6O3S/c1-27-11-17(10-26)23-14-29-21-5-3-15(8-22(21)30-23)16-7-18(13-28-12-16)31-35(32,33)19-4-6-24(34-2)20(25)9-19/h3-14,31H,26H2,1-2H3/b17-10?,27-11+
InChIKeyMDYYGSZXUZKLGB-JULKJYOOSA-N
XLogP3.64
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 58441681
9-methoxy-5H-6-thia-4,5-diaza-chrysene 6,6-dioxide
CID 16759954
2-Methoxy-5-methyl-N-(quinolin-3-yl)benzenesulfonamide
CID 24178213
1-(4-methoxy-benzenesulfonyl)-7-phenyl-1H-pyrrolo[2,3-c]pyridine
CID 50940070
7-(4-Fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridine
CID 50940072
4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline
CID 50940179
1-(4-Methoxyphenyl)sulfonyl-7-pyridin-4-ylpyrrolo[2,3-c]pyridine
CID 50940181
11-(4-Methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
CID 53328001
1-(p-Anisylsulfonyl)-7-[4-(trifluoromethyl)phenyl]-6-aza-1H-indole
CID 66757813
N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 73673707
N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 74538982
2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 74539682

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 76580938) is N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide is C/N=C/C(=CN)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(OC)c(F)c4)c3)cc2n1.
What is the InChIKey of N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is MDYYGSZXUZKLGB-JULKJYOOSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-27-11-17(10-26)23-14-29-21-5-3-15(8-22(21)30-23)16-7-18(13-28-12-16)31-35(32,33)19-4-6-24(34-2)20(25)9-19/h3-14,31H,26H2,1-2H3/b17-10?,27-11+.
What are the key properties of N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1-amino-3-methyliminoprop-1-en-2-yl)quinoxalin-6-yl]-3-pyridinyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 76580938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).