[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

C21H20N2O5S2 — CID 97064358

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H20N2O5S2/c1-15(20(24)22-14-16-6-3-2-4-7-16)28-21(25)17-9-11-18(12-10-17)23-30(26,27)19-8-5-13-29-19/h2-13,15,23H,14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyPQDXAPIUNFNRDA-HNNXBMFYSA-N
MW444.53 g/mol
LogP3.41
Rot. Bonds8

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 97064358) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID97064358
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H20N2O5S2/c1-15(20(24)22-14-16-6-3-2-4-7-16)28-21(25)17-9-11-18(12-10-17)23-30(26,27)19-8-5-13-29-19/h2-13,15,23H,14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyPQDXAPIUNFNRDA-HNNXBMFYSA-N
XLogP3.41
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 24587875
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 26916539
[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 26916538
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 55352238
[(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
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 3891136
N-[[4-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 37316745
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4223413
N-benzyl-N-butan-2-yl-4-(thiophen-2-ylsulfonylamino)benzamide
CID 56536537

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 97064358) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is PQDXAPIUNFNRDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-15(20(24)22-14-16-6-3-2-4-7-16)28-21(25)17-9-11-18(12-10-17)23-30(26,27)19-8-5-13-29-19/h2-13,15,23H,14H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 97064358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).