N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C27H27ClFN5O2S — CID 44609544

IUPACN-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(C)N1CCN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)CC1
InChIInChI=1S/C27H27ClFN5O2S/c1-18(2)33-11-13-34(14-12-33)26-9-10-30-24-8-3-19(15-23(24)26)20-16-25(27(28)31-17-20)32-37(35,36)22-6-4-21(29)5-7-22/h3-10,15-18,32H,11-14H2,1-2H3
InChIKeySHLRNAMEMGGTKI-UHFFFAOYSA-N
MW540.06 g/mol
LogP5.42
Rot. Bonds6

About N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44609544) has the molecular formula C27H27ClFN5O2S and a molecular weight of 540.06 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44609544
Molecular FormulaC27H27ClFN5O2S
Molecular Weight540.06 g/mol
Exact Mass539.16
IUPAC NameN-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(C)N1CCN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)CC1
InChIInChI=1S/C27H27ClFN5O2S/c1-18(2)33-11-13-34(14-12-33)26-9-10-30-24-8-3-19(15-23(24)26)20-16-25(27(28)31-17-20)32-37(35,36)22-6-4-21(29)5-7-22/h3-10,15-18,32H,11-14H2,1-2H3
InChIKeySHLRNAMEMGGTKI-UHFFFAOYSA-N
XLogP5.42
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.42
H-Bond Donors ≤ 51
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-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44609544) is N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CC(C)N1CCN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)CC1.
What is the InChIKey of N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is SHLRNAMEMGGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2S/c1-18(2)33-11-13-34(14-12-33)26-9-10-30-24-8-3-19(15-23(24)26)20-16-25(27(28)31-17-20)32-37(35,36)22-6-4-21(29)5-7-22/h3-10,15-18,32H,11-14H2,1-2H3.
What are the key properties of N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 540.06 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44609544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).