N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C24H22ClFN4O3S — CID 87258009

IUPACN-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOC(C)CNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C24H22ClFN4O3S/c1-15(33-2)13-28-22-9-10-27-21-8-3-16(11-20(21)22)17-12-23(24(25)29-14-17)30-34(31,32)19-6-4-18(26)5-7-19/h3-12,14-15,30H,13H2,1-2H3,(H,27,28)
InChIKeyPMTZSRWXMQDFDW-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.34
Rot. Bonds8

About N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 87258009) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID87258009
Molecular FormulaC24H22ClFN4O3S
Molecular Weight500.98 g/mol
Exact Mass500.11
IUPAC NameN-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOC(C)CNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C24H22ClFN4O3S/c1-15(33-2)13-28-22-9-10-27-21-8-3-16(11-20(21)22)17-12-23(24(25)29-14-17)30-34(31,32)19-6-4-18(26)5-7-19/h3-12,14-15,30H,13H2,1-2H3,(H,27,28)
InChIKeyPMTZSRWXMQDFDW-UHFFFAOYSA-N
XLogP5.34
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.34
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-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 87258009) is N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is COC(C)CNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12.
What is the InChIKey of N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is PMTZSRWXMQDFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-15(33-2)13-28-22-9-10-27-21-8-3-16(11-20(21)22)17-12-23(24(25)29-14-17)30-34(31,32)19-6-4-18(26)5-7-19/h3-12,14-15,30H,13H2,1-2H3,(H,27,28).
What are the key properties of N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 500.98 g/mol, XLogP of 5.34, 8 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-(2-methoxypropylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 87258009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).