(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide

C22H21FN4O4S — CID 16729440

IUPAC(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CC1
InChIInChI=1S/C22H21FN4O4S/c1-32(30,31)25-21(15-6-3-2-4-7-15)26-10-12-27(13-11-26)22(29)20(28)16-14-24-18-9-5-8-17(23)19(16)18/h2-9,14,24H,10-13H2,1H3/b25-21+
InChIKeyXRFUXCYEXDFWCO-NJNXFGOHSA-N
MW456.50 g/mol
LogP2.04
Rot. Bonds4

About (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide

(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide (PubChem CID 16729440) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
PubChem CID16729440
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CC1
InChIInChI=1S/C22H21FN4O4S/c1-32(30,31)25-21(15-6-3-2-4-7-15)26-10-12-27(13-11-26)22(29)20(28)16-14-24-18-9-5-8-17(23)19(16)18/h2-9,14,24H,10-13H2,1H3/b25-21+
InChIKeyXRFUXCYEXDFWCO-NJNXFGOHSA-N
XLogP2.04
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole
CID 71075790
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485470
1-(4-benzoyl-3-ethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485474
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
CID 16755728
1-(4-benzoyl-2-hydroxy-3-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 139938604
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608
[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 16729445

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide (CID 16729440) is (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide is CS(=O)(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CC1.
What is the InChIKey of (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide?
The InChIKey is XRFUXCYEXDFWCO-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-32(30,31)25-21(15-6-3-2-4-7-15)26-10-12-27(13-11-26)22(29)20(28)16-14-24-18-9-5-8-17(23)19(16)18/h2-9,14,24H,10-13H2,1H3/b25-21+.
What are the key properties of (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide?
(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide has a molecular weight of 456.50 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide is sourced from PubChem (CID 16729440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).