(4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate

C21H22F3NO5S — CID 1300210

IUPAC(4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5S/c1-2-13-31(28,29)16-9-7-15(8-10-16)14-30-20(27)12-11-19(26)25-18-6-4-3-5-17(18)21(22,23)24/h3-10H,2,11-14H2,1H3,(H,25,26)
InChIKeyBMGGGKMTSOCNFB-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.35
Rot. Bonds9

About (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate

(4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate (PubChem CID 1300210) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name(4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
PubChem CID1300210
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name(4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5S/c1-2-13-31(28,29)16-9-7-15(8-10-16)14-30-20(27)12-11-19(26)25-18-6-4-3-5-17(18)21(22,23)24/h3-10H,2,11-14H2,1H3,(H,25,26)
InChIKeyBMGGGKMTSOCNFB-UHFFFAOYSA-N
XLogP4.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Propylsulfonyl)benzyl 3-(isobutyrylamino)benzoate
CID 2215875
Ethyl 3-[({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)amino]benzoate
CID 12005128
[4-[(4-Fluorophenyl)carbamoyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepin-5-yl] acetate
CID 20299075
2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide
CID 118144352
N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118144354
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
CID 118395907
N-[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122627304
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1-trifluoro-2-propoxypropan-2-yl)phenyl]acetamide
CID 122627305
N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)phenyl]acetamide
CID 140890740
N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
CID 140890741
N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide
CID 140890744
N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide
CID 140890750

Frequently Asked Questions

What is the IUPAC name of (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The IUPAC name of (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate (CID 1300210) is (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate is CCCS(=O)(=O)c1ccc(COC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The InChIKey is BMGGGKMTSOCNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-2-13-31(28,29)16-9-7-15(8-10-16)14-30-20(27)12-11-19(26)25-18-6-4-3-5-17(18)21(22,23)24/h3-10H,2,11-14H2,1H3,(H,25,26).
What are the key properties of (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
(4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate has a molecular weight of 457.47 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylsulfonylphenyl)methyl 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 1300210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).