N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

C20H14Cl2FN5O2S — CID 121416213

IUPACN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl
InChIInChI=1S/C20H14Cl2FN5O2S/c1-31(29,30)28-18-7-12(9-24-19(18)22)11-2-5-17-14(6-11)20(26-10-25-17)27-13-3-4-16(23)15(21)8-13/h2-10,28H,1H3,(H,25,26,27)
InChIKeyGUYKCXXNIKKSBC-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.25
Rot. Bonds5

About N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 121416213) has the molecular formula C20H14Cl2FN5O2S and a molecular weight of 478.34 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID121416213
Molecular FormulaC20H14Cl2FN5O2S
Molecular Weight478.34 g/mol
Exact Mass477.02
IUPAC NameN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl
InChIInChI=1S/C20H14Cl2FN5O2S/c1-31(29,30)28-18-7-12(9-24-19(18)22)11-2-5-17-14(6-11)20(26-10-25-17)27-13-3-4-16(23)15(21)8-13/h2-10,28H,1H3,(H,25,26,27)
InChIKeyGUYKCXXNIKKSBC-UHFFFAOYSA-N
XLogP5.25
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 121416213) is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl.
What is the InChIKey of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is GUYKCXXNIKKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O2S/c1-31(29,30)28-18-7-12(9-24-19(18)22)11-2-5-17-14(6-11)20(26-10-25-17)27-13-3-4-16(23)15(21)8-13/h2-10,28H,1H3,(H,25,26,27).
What are the key properties of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 478.34 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 121416213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).