[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

C23H23FN2O5S2 — CID 51912816

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H23FN2O5S2/c1-26(15-18-10-7-13-32-18)22(27)16-31-23(28)20(14-17-8-3-2-4-9-17)25-33(29,30)21-12-6-5-11-19(21)24/h2-13,20,25H,14-16H2,1H3/t20-/m0/s1
InChIKeyJQLPDDPUAKNKQP-FQEVSTJZSA-N
MW490.58 g/mol
LogP2.98
Rot. Bonds10

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 51912816) has the molecular formula C23H23FN2O5S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID51912816
Molecular FormulaC23H23FN2O5S2
Molecular Weight490.58 g/mol
Exact Mass490.10
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H23FN2O5S2/c1-26(15-18-10-7-13-32-18)22(27)16-31-23(28)20(14-17-8-3-2-4-9-17)25-33(29,30)21-12-6-5-11-19(21)24/h2-13,20,25H,14-16H2,1H3/t20-/m0/s1
InChIKeyJQLPDDPUAKNKQP-FQEVSTJZSA-N
XLogP2.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55312229
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]acetate
CID 29385046
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 51549713
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 16565795
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 24642020
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55944656
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
N-methyl-2-phenoxy-N-(thiophen-2-ylmethyl)acetamide
CID 78762396
(2S)-2-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethoxy]propanoic acid
CID 104876158
2-[(2-fluorophenyl)sulfonylamino]-N-[3-(methylamino)propyl]-3-phenylpropanamide
CID 119430209

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 51912816) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is CN(Cc1cccs1)C(=O)COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is JQLPDDPUAKNKQP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN2O5S2/c1-26(15-18-10-7-13-32-18)22(27)16-31-23(28)20(14-17-8-3-2-4-9-17)25-33(29,30)21-12-6-5-11-19(21)24/h2-13,20,25H,14-16H2,1H3/t20-/m0/s1.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 490.58 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 51912816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).