N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide

C24H25FN4O4S — CID 24886107

IUPACN-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CN(c3ccc(N4CCC(=CC#N)CC4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-17-2-5-21(6-3-17)34(31,32)27-15-20-16-29(24(30)33-20)19-4-7-23(22(25)14-19)28-12-9-18(8-11-26)10-13-28/h2-8,14,20,27H,9-10,12-13,15-16H2,1H3/t20-/m1/s1
InChIKeyIHQXKOQGLZYXBX-HXUWFJFHSA-N
MW484.55 g/mol
LogP3.49
Rot. Bonds6

About N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide

N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 24886107) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID24886107
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC NameN-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CN(c3ccc(N4CCC(=CC#N)CC4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-17-2-5-21(6-3-17)34(31,32)27-15-20-16-29(24(30)33-20)19-4-7-23(22(25)14-19)28-12-9-18(8-11-26)10-13-28/h2-8,14,20,27H,9-10,12-13,15-16H2,1H3/t20-/m1/s1
InChIKeyIHQXKOQGLZYXBX-HXUWFJFHSA-N
XLogP3.49
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide (CID 24886107) is N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CN(c3ccc(N4CCC(=CC#N)CC4)c(F)c3)C(=O)O2)cc1.
What is the InChIKey of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is IHQXKOQGLZYXBX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-17-2-5-21(6-3-17)34(31,32)27-15-20-16-29(24(30)33-20)19-4-7-23(22(25)14-19)28-12-9-18(8-11-26)10-13-28/h2-8,14,20,27H,9-10,12-13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 484.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24886107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).