N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide

C27H27ClN4O4S — CID 44610158

IUPACN-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nccc(N5CCC(OC)CC5)c4c3)cnc2Cl)cc1
InChIInChI=1S/C27H27ClN4O4S/c1-35-20-4-6-22(7-5-20)37(33,34)31-25-16-19(17-30-27(25)28)18-3-8-24-23(15-18)26(9-12-29-24)32-13-10-21(36-2)11-14-32/h3-9,12,15-17,21,31H,10-11,13-14H2,1-2H3
InChIKeyCTQVFFHMMAUOQG-UHFFFAOYSA-N
MW539.06 g/mol
LogP5.37
Rot. Bonds7

About N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide

N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide (PubChem CID 44610158) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide
PubChem CID44610158
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC NameN-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nccc(N5CCC(OC)CC5)c4c3)cnc2Cl)cc1
InChIInChI=1S/C27H27ClN4O4S/c1-35-20-4-6-22(7-5-20)37(33,34)31-25-16-19(17-30-27(25)28)18-3-8-24-23(15-18)26(9-12-29-24)32-13-10-21(36-2)11-14-32/h3-9,12,15-17,21,31H,10-11,13-14H2,1-2H3
InChIKeyCTQVFFHMMAUOQG-UHFFFAOYSA-N
XLogP5.37
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 55.37
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-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide (CID 44610158) is N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nccc(N5CCC(OC)CC5)c4c3)cnc2Cl)cc1.
What is the InChIKey of N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
The InChIKey is CTQVFFHMMAUOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-35-20-4-6-22(7-5-20)37(33,34)31-25-16-19(17-30-27(25)28)18-3-8-24-23(15-18)26(9-12-29-24)32-13-10-21(36-2)11-14-32/h3-9,12,15-17,21,31H,10-11,13-14H2,1-2H3.
What are the key properties of N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide has a molecular weight of 539.06 g/mol, XLogP of 5.37, 7 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-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 44610158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).