[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate

C20H23NO4S — CID 7981410

IUPAC[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-16(17-9-4-2-5-10-17)25-20(22)18-11-8-12-19(15-18)26(23,24)21-13-6-3-7-14-21/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3/t16-/m1/s1
InChIKeyFUVCWHHAJODGMA-MRXNPFEDSA-N
MW373.47 g/mol
LogP3.78
Rot. Bonds5

About [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate

[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 7981410) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID7981410
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-16(17-9-4-2-5-10-17)25-20(22)18-11-8-12-19(15-18)26(23,24)21-13-6-3-7-14-21/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3/t16-/m1/s1
InChIKeyFUVCWHHAJODGMA-MRXNPFEDSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 7981410) is [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate is C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FUVCWHHAJODGMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16(17-9-4-2-5-10-17)25-20(22)18-11-8-12-19(15-18)26(23,24)21-13-6-3-7-14-21/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3/t16-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate?
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 373.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7981410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).