N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C22H13ClF2N6O2S — CID 74538920

IUPACN-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-n4cncn4)c3c2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C22H13ClF2N6O2S/c23-22-19(30-34(32,33)21-4-2-15(24)9-17(21)25)8-14(10-28-22)13-1-3-18-16(7-13)20(5-6-27-18)31-12-26-11-29-31/h1-12,30H
InChIKeyDUMJQNJVEAUSCK-UHFFFAOYSA-N
MW498.90 g/mol
LogP4.61
Rot. Bonds5

About N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 74538920) has the molecular formula C22H13ClF2N6O2S and a molecular weight of 498.90 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID74538920
Molecular FormulaC22H13ClF2N6O2S
Molecular Weight498.90 g/mol
Exact Mass498.05
IUPAC NameN-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-n4cncn4)c3c2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C22H13ClF2N6O2S/c23-22-19(30-34(32,33)21-4-2-15(24)9-17(21)25)8-14(10-28-22)13-1-3-18-16(7-13)20(5-6-27-18)31-12-26-11-29-31/h1-12,30H
InChIKeyDUMJQNJVEAUSCK-UHFFFAOYSA-N
XLogP4.61
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 74538920) is N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-n4cncn4)c3c2)cnc1Cl)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is DUMJQNJVEAUSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N6O2S/c23-22-19(30-34(32,33)21-4-2-15(24)9-17(21)25)8-14(10-28-22)13-1-3-18-16(7-13)20(5-6-27-18)31-12-26-11-29-31/h1-12,30H.
What are the key properties of N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 498.90 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 74538920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).