2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide

C23H22F3N3O5S — CID 41349669

IUPAC2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H22F3N3O5S/c24-23(25,26)17-5-3-6-18(15-17)28-9-11-29(12-10-28)35(32,33)13-8-27-21(30)19-14-16-4-1-2-7-20(16)34-22(19)31/h1-7,14-15H,8-13H2,(H,27,30)
InChIKeyIMAXVLMPQDQZBQ-UHFFFAOYSA-N
MW509.51 g/mol
LogP2.69
Rot. Bonds6

About 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide

2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide (PubChem CID 41349669) has the molecular formula C23H22F3N3O5S and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide
PubChem CID41349669
Molecular FormulaC23H22F3N3O5S
Molecular Weight509.51 g/mol
Exact Mass509.12
IUPAC Name2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H22F3N3O5S/c24-23(25,26)17-5-3-6-18(15-17)28-9-11-29(12-10-28)35(32,33)13-8-27-21(30)19-14-16-4-1-2-7-20(16)34-22(19)31/h1-7,14-15H,8-13H2,(H,27,30)
InChIKeyIMAXVLMPQDQZBQ-UHFFFAOYSA-N
XLogP2.69
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349575
2-methoxy-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349582
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673
N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]-3-(trifluoromethyl)benzamide
CID 16801528
3-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349576
2-propyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]pentanamide
CID 41349548
4-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]butanamide
CID 41349663
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]-1-benzofuran-2-carboxamide
CID 25285444
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]naphthalene-1-carboxamide
CID 41349937
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide
CID 22578894
2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]chromene-3-carboxamide
CID 110741030

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide?
The IUPAC name of 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide (CID 41349669) is 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide?
The canonical SMILES for 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide is O=C(NCCS(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide?
The InChIKey is IMAXVLMPQDQZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5S/c24-23(25,26)17-5-3-6-18(15-17)28-9-11-29(12-10-28)35(32,33)13-8-27-21(30)19-14-16-4-1-2-7-20(16)34-22(19)31/h1-7,14-15H,8-13H2,(H,27,30).
What are the key properties of 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide?
2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide is sourced from PubChem (CID 41349669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).