N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C25H22ClFN4O4S — CID 135197576

IUPACN-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1ncnc2c(OC3CCOCC3)cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C25H22ClFN4O4S/c1-15-21-10-16(12-23(24(21)30-14-29-15)35-19-6-8-34-9-7-19)17-11-22(25(26)28-13-17)31-36(32,33)20-4-2-18(27)3-5-20/h2-5,10-14,19,31H,6-9H2,1H3
InChIKeyWBANUNKNVKGRGV-UHFFFAOYSA-N
MW528.99 g/mol
LogP5.15
Rot. Bonds6

About N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 135197576) has the molecular formula C25H22ClFN4O4S and a molecular weight of 528.99 g/mol. Its IUPAC name is N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID135197576
Molecular FormulaC25H22ClFN4O4S
Molecular Weight528.99 g/mol
Exact Mass528.10
IUPAC NameN-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1ncnc2c(OC3CCOCC3)cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C25H22ClFN4O4S/c1-15-21-10-16(12-23(24(21)30-14-29-15)35-19-6-8-34-9-7-19)17-11-22(25(26)28-13-17)31-36(32,33)20-4-2-18(27)3-5-20/h2-5,10-14,19,31H,6-9H2,1H3
InChIKeyWBANUNKNVKGRGV-UHFFFAOYSA-N
XLogP5.15
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 55.15
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-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 135197576) is N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is Cc1ncnc2c(OC3CCOCC3)cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12.
What is the InChIKey of N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is WBANUNKNVKGRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O4S/c1-15-21-10-16(12-23(24(21)30-14-29-15)35-19-6-8-34-9-7-19)17-11-22(25(26)28-13-17)31-36(32,33)20-4-2-18(27)3-5-20/h2-5,10-14,19,31H,6-9H2,1H3.
What are the key properties of N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 528.99 g/mol, XLogP of 5.15, 6 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-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 135197576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).