3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride

C29H26FN3O5S2 — CID 178078475

IUPAC3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
SMILESO=C(NCCc1ccccc1)C(c1csc2ccccc12)N1CCN(C(=O)c2cccc(S(=O)(=O)F)c2)CC1=O
InChIInChI=1S/C29H26FN3O5S2/c30-40(37,38)22-10-6-9-21(17-22)29(36)32-15-16-33(26(34)18-32)27(24-19-39-25-12-5-4-11-23(24)25)28(35)31-14-13-20-7-2-1-3-8-20/h1-12,17,19,27H,13-16,18H2,(H,31,35)
InChIKeyFNSPMTHGIKWELP-UHFFFAOYSA-N
MW579.68 g/mol
LogP3.94
Rot. Bonds8

About 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride

3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride (PubChem CID 178078475) has the molecular formula C29H26FN3O5S2 and a molecular weight of 579.68 g/mol. Its IUPAC name is 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
PubChem CID178078475
Molecular FormulaC29H26FN3O5S2
Molecular Weight579.68 g/mol
Exact Mass579.13
IUPAC Name3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
SMILESO=C(NCCc1ccccc1)C(c1csc2ccccc12)N1CCN(C(=O)c2cccc(S(=O)(=O)F)c2)CC1=O
InChIInChI=1S/C29H26FN3O5S2/c30-40(37,38)22-10-6-9-21(17-22)29(36)32-15-16-33(26(34)18-32)27(24-19-39-25-12-5-4-11-23(24)25)28(35)31-14-13-20-7-2-1-3-8-20/h1-12,17,19,27H,13-16,18H2,(H,31,35)
InChIKeyFNSPMTHGIKWELP-UHFFFAOYSA-N
XLogP3.94
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzothiophen-3-yl)-N-(2-phenylethyl)-2-piperazin-1-ylacetamide
CID 178078467
4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
CID 24735667
3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
CID 166790097
3-(morpholine-4-carbonyl)benzenesulfonyl fluoride
CID 138989242
3-[methyl(propan-2-yl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 26913083
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
3-[(3-acetylphenyl)sulfonylamino]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 46467072
N-cyclohexyl-N-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 43035629
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 27671245
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride (CID 178078475) is 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride is O=C(NCCc1ccccc1)C(c1csc2ccccc12)N1CCN(C(=O)c2cccc(S(=O)(=O)F)c2)CC1=O.
What is the InChIKey of 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
The InChIKey is FNSPMTHGIKWELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O5S2/c30-40(37,38)22-10-6-9-21(17-22)29(36)32-15-16-33(26(34)18-32)27(24-19-39-25-12-5-4-11-23(24)25)28(35)31-14-13-20-7-2-1-3-8-20/h1-12,17,19,27H,13-16,18H2,(H,31,35).
What are the key properties of 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride has a molecular weight of 579.68 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride is sourced from PubChem (CID 178078475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).