methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate

C22H20FNO5S2 — CID 27476551

IUPACmethyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C22H20FNO5S2/c1-14-12-15(9-10-18(14)23)31(27,28)20(19-8-5-11-30-19)13-24-21(25)16-6-3-4-7-17(16)22(26)29-2/h3-12,20H,13H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyNXIKRIYTXMFMQW-FQEVSTJZSA-N
MW461.54 g/mol
LogP3.93
Rot. Bonds7

About methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate

methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate (PubChem CID 27476551) has the molecular formula C22H20FNO5S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate
PubChem CID27476551
Molecular FormulaC22H20FNO5S2
Molecular Weight461.54 g/mol
Exact Mass461.08
IUPAC Namemethyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C22H20FNO5S2/c1-14-12-15(9-10-18(14)23)31(27,28)20(19-8-5-11-30-19)13-24-21(25)16-6-3-4-7-17(16)22(26)29-2/h3-12,20H,13H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyNXIKRIYTXMFMQW-FQEVSTJZSA-N
XLogP3.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate (CID 27476551) is methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate?
The InChIKey is NXIKRIYTXMFMQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20FNO5S2/c1-14-12-15(9-10-18(14)23)31(27,28)20(19-8-5-11-30-19)13-24-21(25)16-6-3-4-7-17(16)22(26)29-2/h3-12,20H,13H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate?
methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]carbamoyl]benzoate is sourced from PubChem (CID 27476551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).