[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

C24H29FN2O5S — CID 55421340

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O5S/c1-16-7-12-21(33(30,31)27-13-5-4-6-17(27)2)14-22(16)24(29)32-18(3)23(28)26-15-19-8-10-20(25)11-9-19/h7-12,14,17-18H,4-6,13,15H2,1-3H3,(H,26,28)
InChIKeyYYZKGKVQKPXPHT-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.56
Rot. Bonds7

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55421340) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55421340
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O5S/c1-16-7-12-21(33(30,31)27-13-5-4-6-17(27)2)14-22(16)24(29)32-18(3)23(28)26-15-19-8-10-20(25)11-9-19/h7-12,14,17-18H,4-6,13,15H2,1-3H3,(H,26,28)
InChIKeyYYZKGKVQKPXPHT-UHFFFAOYSA-N
XLogP3.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
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CID 46624528
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421315
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
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[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791973
methyl 4-[[methyl-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]benzoate
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[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46646743
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 27475142
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
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N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55421340) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is YYZKGKVQKPXPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c1-16-7-12-21(33(30,31)27-13-5-4-6-17(27)2)14-22(16)24(29)32-18(3)23(28)26-15-19-8-10-20(25)11-9-19/h7-12,14,17-18H,4-6,13,15H2,1-3H3,(H,26,28).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 476.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55421340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).