2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C29H26F2N4O3S — CID 127025620

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C#CCN4CCCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H26F2N4O3S/c1-38-29-27(34-39(36,37)28-10-8-23(30)18-25(28)31)17-22(19-33-29)21-7-9-26-24(16-21)20(11-12-32-26)6-5-15-35-13-3-2-4-14-35/h7-12,16-19,34H,2-4,13-15H2,1H3
InChIKeyRUQMDKFNEKYZSA-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.22
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 127025620) has the molecular formula C29H26F2N4O3S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID127025620
Molecular FormulaC29H26F2N4O3S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C#CCN4CCCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H26F2N4O3S/c1-38-29-27(34-39(36,37)28-10-8-23(30)18-25(28)31)17-22(19-33-29)21-7-9-26-24(16-21)20(11-12-32-26)6-5-15-35-13-3-2-4-14-35/h7-12,16-19,34H,2-4,13-15H2,1H3
InChIKeyRUQMDKFNEKYZSA-UHFFFAOYSA-N
XLogP5.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 127025620) is 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(C#CCN4CCCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is RUQMDKFNEKYZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3S/c1-38-29-27(34-39(36,37)28-10-8-23(30)18-25(28)31)17-22(19-33-29)21-7-9-26-24(16-21)20(11-12-32-26)6-5-15-35-13-3-2-4-14-35/h7-12,16-19,34H,2-4,13-15H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 548.62 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-(3-piperidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 127025620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).