[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

C24H25N3O7S3 — CID 4223413

IUPAC[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H25N3O7S3/c1-17(23(28)25-19-10-12-21(13-11-19)37(32,33)27-14-2-3-15-27)34-24(29)18-6-8-20(9-7-18)26-36(30,31)22-5-4-16-35-22/h4-13,16-17,26H,2-3,14-15H2,1H3,(H,25,28)
InChIKeyFBPQDFDEODXETB-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.52
Rot. Bonds9

About [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4223413) has the molecular formula C24H25N3O7S3 and a molecular weight of 563.68 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4223413
Molecular FormulaC24H25N3O7S3
Molecular Weight563.68 g/mol
Exact Mass563.09
IUPAC Name[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H25N3O7S3/c1-17(23(28)25-19-10-12-21(13-11-19)37(32,33)27-14-2-3-15-27)34-24(29)18-6-8-20(9-7-18)26-36(30,31)22-5-4-16-35-22/h4-13,16-17,26H,2-3,14-15H2,1H3,(H,25,28)
InChIKeyFBPQDFDEODXETB-UHFFFAOYSA-N
XLogP3.52
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 26916538
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 26916539
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2389509
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 5228591
N-(4-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
CID 1092315
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 24587875
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 42900794
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 3891136
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2394866

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 4223413) is [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is FBPQDFDEODXETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S3/c1-17(23(28)25-19-10-12-21(13-11-19)37(32,33)27-14-2-3-15-27)34-24(29)18-6-8-20(9-7-18)26-36(30,31)22-5-4-16-35-22/h4-13,16-17,26H,2-3,14-15H2,1H3,(H,25,28).
What are the key properties of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 563.68 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4223413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).