1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide

C24H27FN4O5S — CID 135768652

IUPAC1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O5S/c1-34-15-14-28(16-22-26-21-5-3-2-4-20(21)23(30)27-22)24(31)17-10-12-29(13-11-17)35(32,33)19-8-6-18(25)7-9-19/h2-9,17H,10-16H2,1H3,(H,26,27,30)
InChIKeyFUTFIGZDULARLJ-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.14
Rot. Bonds8

About 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 135768652) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
PubChem CID135768652
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O5S/c1-34-15-14-28(16-22-26-21-5-3-2-4-20(21)23(30)27-22)24(31)17-10-12-29(13-11-17)35(32,33)19-8-6-18(25)7-9-19/h2-9,17H,10-16H2,1H3,(H,26,27,30)
InChIKeyFUTFIGZDULARLJ-UHFFFAOYSA-N
XLogP2.14
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide (CID 135768652) is 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide is COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is FUTFIGZDULARLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-34-15-14-28(16-22-26-21-5-3-2-4-20(21)23(30)27-22)24(31)17-10-12-29(13-11-17)35(32,33)19-8-6-18(25)7-9-19/h2-9,17H,10-16H2,1H3,(H,26,27,30).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 135768652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).