7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide

C22H22FN5O3S — CID 51966474

IUPAC7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide
SMILESCc1nc2cc(F)cc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCN4C)cc3)c2nc1C
InChIInChI=1S/C22H22FN5O3S/c1-13-14(2)25-21-18(11-15(23)12-19(21)24-13)22(29)26-16-6-8-17(9-7-16)32(30,31)27-20-5-4-10-28(20)3/h6-9,11-12H,4-5,10H2,1-3H3,(H,26,29)
InChIKeySMQLLWDFQQHQFJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.45
Rot. Bonds4

About 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide

7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide (PubChem CID 51966474) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide
PubChem CID51966474
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide
SMILESCc1nc2cc(F)cc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCN4C)cc3)c2nc1C
InChIInChI=1S/C22H22FN5O3S/c1-13-14(2)25-21-18(11-15(23)12-19(21)24-13)22(29)26-16-6-8-17(9-7-16)32(30,31)27-20-5-4-10-28(20)3/h6-9,11-12H,4-5,10H2,1-3H3,(H,26,29)
InChIKeySMQLLWDFQQHQFJ-UHFFFAOYSA-N
XLogP3.45
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956837
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide
CID 55876152
5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51956843
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
2-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 55882150
7-fluoro-2,3-dimethyl-N-(3-pyrrolidin-1-ylphenyl)quinoxaline-5-carboxamide
CID 55877092
7-fluoro-2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-5-carboxamide
CID 55883807

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide?
The IUPAC name of 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide (CID 51966474) is 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide.
What is the SMILES notation for 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide?
The canonical SMILES for 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide is Cc1nc2cc(F)cc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCN4C)cc3)c2nc1C.
What is the InChIKey of 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide?
The InChIKey is SMQLLWDFQQHQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-13-14(2)25-21-18(11-15(23)12-19(21)24-13)22(29)26-16-6-8-17(9-7-16)32(30,31)27-20-5-4-10-28(20)3/h6-9,11-12H,4-5,10H2,1-3H3,(H,26,29).
What are the key properties of 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide?
7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 51966474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).