N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C26H24ClFN4O3S — CID 58229449

IUPACN-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)C[C@H](C)O1
InChIInChI=1S/C26H24ClFN4O3S/c1-16-14-32(15-17(2)35-16)25-9-10-29-23-8-3-18(11-22(23)25)19-12-24(26(27)30-13-19)31-36(33,34)21-6-4-20(28)5-7-21/h3-13,16-17,31H,14-15H2,1-2H3/t16-,17+
InChIKeyWOQSOVWWGCAZGR-CALCHBBNSA-N
MW527.02 g/mol
LogP5.50
Rot. Bonds5

About N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 58229449) has the molecular formula C26H24ClFN4O3S and a molecular weight of 527.02 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID58229449
Molecular FormulaC26H24ClFN4O3S
Molecular Weight527.02 g/mol
Exact Mass526.12
IUPAC NameN-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)C[C@H](C)O1
InChIInChI=1S/C26H24ClFN4O3S/c1-16-14-32(15-17(2)35-16)25-9-10-29-23-8-3-18(11-22(23)25)19-12-24(26(27)30-13-19)31-36(33,34)21-6-4-20(28)5-7-21/h3-13,16-17,31H,14-15H2,1-2H3/t16-,17+
InChIKeyWOQSOVWWGCAZGR-CALCHBBNSA-N
XLogP5.50
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.50
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 58229449) is N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is C[C@@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)C[C@H](C)O1.
What is the InChIKey of N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is WOQSOVWWGCAZGR-CALCHBBNSA-N. The full InChI is InChI=1S/C26H24ClFN4O3S/c1-16-14-32(15-17(2)35-16)25-9-10-29-23-8-3-18(11-22(23)25)19-12-24(26(27)30-13-19)31-36(33,34)21-6-4-20(28)5-7-21/h3-13,16-17,31H,14-15H2,1-2H3/t16-,17+.
What are the key properties of N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 527.02 g/mol, XLogP of 5.50, 5 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 58229449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).