N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C24H17F2N5O3S — CID 118249415

IUPACN-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1ncc(-c2ccnc(Nc3nc4ccccc4o3)c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H17F2N5O3S/c1-14-20(31-35(32,33)22-7-6-17(25)12-18(22)26)10-16(13-28-14)15-8-9-27-23(11-15)30-24-29-19-4-2-3-5-21(19)34-24/h2-13,31H,1H3,(H,27,29,30)
InChIKeyMERQHYMGKXSSIL-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.42
Rot. Bonds6

About N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249415) has the molecular formula C24H17F2N5O3S and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID118249415
Molecular FormulaC24H17F2N5O3S
Molecular Weight493.50 g/mol
Exact Mass493.10
IUPAC NameN-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1ncc(-c2ccnc(Nc3nc4ccccc4o3)c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H17F2N5O3S/c1-14-20(31-35(32,33)22-7-6-17(25)12-18(22)26)10-16(13-28-14)15-8-9-27-23(11-15)30-24-29-19-4-2-3-5-21(19)34-24/h2-13,31H,1H3,(H,27,29,30)
InChIKeyMERQHYMGKXSSIL-UHFFFAOYSA-N
XLogP5.42
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249415) is N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1ncc(-c2ccnc(Nc3nc4ccccc4o3)c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is MERQHYMGKXSSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O3S/c1-14-20(31-35(32,33)22-7-6-17(25)12-18(22)26)10-16(13-28-14)15-8-9-27-23(11-15)30-24-29-19-4-2-3-5-21(19)34-24/h2-13,31H,1H3,(H,27,29,30).
What are the key properties of N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 493.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzoxazol-2-ylamino)-4-pyridinyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).