[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C24H30N2O5S — CID 16527418

IUPAC[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30N2O5S/c1-17(22(27)25-20-11-9-19(10-12-20)24(2,3)4)31-23(28)18-7-13-21(14-8-18)32(29,30)26-15-5-6-16-26/h7-14,17H,5-6,15-16H2,1-4H3,(H,25,27)
InChIKeyWEZOGCUHQDQDGN-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.95
Rot. Bonds6

About [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16527418) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16527418
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30N2O5S/c1-17(22(27)25-20-11-9-19(10-12-20)24(2,3)4)31-23(28)18-7-13-21(14-8-18)32(29,30)26-15-5-6-16-26/h7-14,17H,5-6,15-16H2,1-4H3,(H,25,27)
InChIKeyWEZOGCUHQDQDGN-UHFFFAOYSA-N
XLogP3.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate 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

[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046270
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 26075032
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2394866
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 42900794
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4223413
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020319
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2638111
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 16527418) is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is WEZOGCUHQDQDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17(22(27)25-20-11-9-19(10-12-20)24(2,3)4)31-23(28)18-7-13-21(14-8-18)32(29,30)26-15-5-6-16-26/h7-14,17H,5-6,15-16H2,1-4H3,(H,25,27).
What are the key properties of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 458.58 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16527418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).