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

C22H18ClFN4O2S — CID 44608758

IUPACN-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C22H18ClFN4O2S/c1-28(2)21-9-10-25-19-8-3-14(11-18(19)21)15-12-20(22(23)26-13-15)27-31(29,30)17-6-4-16(24)5-7-17/h3-13,27H,1-2H3
InChIKeyRTHFARGKBRIFCM-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.96
Rot. Bonds5

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

N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44608758) has the molecular formula C22H18ClFN4O2S and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44608758
Molecular FormulaC22H18ClFN4O2S
Molecular Weight456.93 g/mol
Exact Mass456.08
IUPAC NameN-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIInChI=1S/C22H18ClFN4O2S/c1-28(2)21-9-10-25-19-8-3-14(11-18(19)21)15-12-20(22(23)26-13-15)27-31(29,30)17-6-4-16(24)5-7-17/h3-13,27H,1-2H3
InChIKeyRTHFARGKBRIFCM-UHFFFAOYSA-N
XLogP4.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44608758) is N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12.
What is the InChIKey of N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is RTHFARGKBRIFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2S/c1-28(2)21-9-10-25-19-8-3-14(11-18(19)21)15-12-20(22(23)26-13-15)27-31(29,30)17-6-4-16(24)5-7-17/h3-13,27H,1-2H3.
What are the key properties of N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 456.93 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44608758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).