(5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride

C40H43ClF2N6O8S3 — CID 158921229

IUPAC(5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride
SMILESC.CCCS(=O)(=O)Cl.CCCS(=O)(=O)N(c1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1)S(=O)(=O)CCC.Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1
InChIInChI=1S/C21H22FN3O5S2.C15H10FN3O.C3H7ClO2S.CH4/c1-3-11-31(27,28)25(32(29,30)12-4-2)16-6-7-18(22)17(14-16)21(26)15-5-8-19-20(13-15)24-10-9-23-19;16-12-3-2-10(17)8-11(12)15(20)9-1-4-13-14(7-9)19-6-5-18-13;1-2-3-7(4,5)6;/h5-10,13-14H,3-4,11-12H2,1-2H3;1-8H,17H2;2-3H2,1H3;1H4
InChIKeyJHVZLIRLSXVDSU-UHFFFAOYSA-N
MW905.47 g/mol
LogP7.47
Rot. Bonds13

About (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride

(5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride (PubChem CID 158921229) has the molecular formula C40H43ClF2N6O8S3 and a molecular weight of 905.47 g/mol. Its IUPAC name is (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride.

Molecular Properties

Compound Name(5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride
PubChem CID158921229
Molecular FormulaC40H43ClF2N6O8S3
Molecular Weight905.47 g/mol
Exact Mass904.20
IUPAC Name(5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride
SMILESC.CCCS(=O)(=O)Cl.CCCS(=O)(=O)N(c1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1)S(=O)(=O)CCC.Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1
InChIInChI=1S/C21H22FN3O5S2.C15H10FN3O.C3H7ClO2S.CH4/c1-3-11-31(27,28)25(32(29,30)12-4-2)16-6-7-18(22)17(14-16)21(26)15-5-8-19-20(13-15)24-10-9-23-19;16-12-3-2-10(17)8-11(12)15(20)9-1-4-13-14(7-9)19-6-5-18-13;1-2-3-7(4,5)6;/h5-10,13-14H,3-4,11-12H2,1-2H3;1-8H,17H2;2-3H2,1H3;1H4
InChIKeyJHVZLIRLSXVDSU-UHFFFAOYSA-N
XLogP7.47
TPSA217.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.47
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71537906
(2-fluoro-5-hydroxyphenyl)-quinoxalin-6-ylmethanone
CID 89478348
N-[3-[3-(4-chlorophenyl)quinoxaline-6-carbonyl]-2,4,5-trifluorophenyl]propane-1-sulfonamide;N-[3-[3-(4-chlorophenyl)quinoxaline-6-carbonyl]-2,4,5-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;methanol
CID 162133175
N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid
CID 158090082
(5-amino-2-fluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662550
4-fluoro-N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]benzamide
CID 89443461
N-(3-aminopropyl)-N-propan-2-ylquinoxaline-6-carboxamide
CID 62850042
1-(3-fluorophenyl)-3-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]urea
CID 71533206
(5-amino-2-chlorophenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736594
N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71506587
5-amino-2-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 79844796
N-(2-chloroethyl)-N-ethylquinoxaline-6-carboxamide
CID 55186656

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride?
The IUPAC name of (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride (CID 158921229) is (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride.
What is the SMILES notation for (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride?
The canonical SMILES for (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride is C.CCCS(=O)(=O)Cl.CCCS(=O)(=O)N(c1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1)S(=O)(=O)CCC.Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1.
What is the InChIKey of (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride?
The InChIKey is JHVZLIRLSXVDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S2.C15H10FN3O.C3H7ClO2S.CH4/c1-3-11-31(27,28)25(32(29,30)12-4-2)16-6-7-18(22)17(14-16)21(26)15-5-8-19-20(13-15)24-10-9-23-19;16-12-3-2-10(17)8-11(12)15(20)9-1-4-13-14(7-9)19-6-5-18-13;1-2-3-7(4,5)6;/h5-10,13-14H,3-4,11-12H2,1-2H3;1-8H,17H2;2-3H2,1H3;1H4.
What are the key properties of (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride?
(5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride has a molecular weight of 905.47 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-fluorophenyl)-quinoxalin-6-ylmethanone;N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;propane-1-sulfonyl chloride is sourced from PubChem (CID 158921229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).