2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide

C28H20F2N6O3S — CID 71531982

IUPAC2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nn(C)c(-c4ccc5nccnc5c4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H20F2N6O3S/c1-36-27(17-4-7-23-24(12-17)32-10-9-31-23)20-11-16(3-6-22(20)34-36)18-13-25(28(39-2)33-15-18)35-40(37,38)26-8-5-19(29)14-21(26)30/h3-15,35H,1-2H3
InChIKeyGLLHDSYBKQGYIZ-UHFFFAOYSA-N
MW558.57 g/mol
LogP5.33
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 71531982) has the molecular formula C28H20F2N6O3S and a molecular weight of 558.57 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID71531982
Molecular FormulaC28H20F2N6O3S
Molecular Weight558.57 g/mol
Exact Mass558.13
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nn(C)c(-c4ccc5nccnc5c4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H20F2N6O3S/c1-36-27(17-4-7-23-24(12-17)32-10-9-31-23)20-11-16(3-6-22(20)34-36)18-13-25(28(39-2)33-15-18)35-40(37,38)26-8-5-19(29)14-21(26)30/h3-15,35H,1-2H3
InChIKeyGLLHDSYBKQGYIZ-UHFFFAOYSA-N
XLogP5.33
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide (CID 71531982) is 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nn(C)c(-c4ccc5nccnc5c4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is GLLHDSYBKQGYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O3S/c1-36-27(17-4-7-23-24(12-17)32-10-9-31-23)20-11-16(3-6-22(20)34-36)18-13-25(28(39-2)33-15-18)35-40(37,38)26-8-5-19(29)14-21(26)30/h3-15,35H,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 558.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 71531982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).