[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C24H30N2O5S — CID 98316960

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)cc2)C1
InChIInChI=1S/C24H30N2O5S/c1-17-14-18(2)16-26(15-17)32(29,30)22-12-10-20(11-13-22)24(28)31-19(3)23(27)25(4)21-8-6-5-7-9-21/h5-13,17-19H,14-16H2,1-4H3/t17-,18+,19-/m1/s1
InChIKeyMCBCTGFAIOURKA-CEXWTWQISA-N
MW458.58 g/mol
LogP3.56
Rot. Bonds6

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 98316960) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID98316960
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)cc2)C1
InChIInChI=1S/C24H30N2O5S/c1-17-14-18(2)16-26(15-17)32(29,30)22-12-10-20(11-13-22)24(28)31-19(3)23(27)25(4)21-8-6-5-7-9-21/h5-13,17-19H,14-16H2,1-4H3/t17-,18+,19-/m1/s1
InChIKeyMCBCTGFAIOURKA-CEXWTWQISA-N
XLogP3.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
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[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600668
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
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CID 41123964
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-N-(1-phenylethyl)benzamide
CID 46601304
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429425
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673800
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673801
[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 95787350
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 98316960) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)cc2)C1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is MCBCTGFAIOURKA-CEXWTWQISA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17-14-18(2)16-26(15-17)32(29,30)22-12-10-20(11-13-22)24(28)31-19(3)23(27)25(4)21-8-6-5-7-9-21/h5-13,17-19H,14-16H2,1-4H3/t17-,18+,19-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 458.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 98316960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).