[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C25H31N3O5S — CID 41124161

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H31N3O5S/c1-20-8-5-6-13-28(20)24(29)19-33-25(30)21-9-7-12-23(18-21)34(31,32)27-16-14-26(15-17-27)22-10-3-2-4-11-22/h2-4,7,9-12,18,20H,5-6,8,13-17,19H2,1H3/t20-/m1/s1
InChIKeyKATBRNRPPZHQQX-HXUWFJFHSA-N
MW485.61 g/mol
LogP2.76
Rot. Bonds6

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 41124161) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID41124161
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H31N3O5S/c1-20-8-5-6-13-28(20)24(29)19-33-25(30)21-9-7-12-23(18-21)34(31,32)27-16-14-26(15-17-27)22-10-3-2-4-11-22/h2-4,7,9-12,18,20H,5-6,8,13-17,19H2,1H3/t20-/m1/s1
InChIKeyKATBRNRPPZHQQX-HXUWFJFHSA-N
XLogP2.76
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981241
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 16534227
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 23991253
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501656
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 2582023
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 4600943

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 41124161) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is C[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is KATBRNRPPZHQQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-20-8-5-6-13-28(20)24(29)19-33-25(30)21-9-7-12-23(18-21)34(31,32)27-16-14-26(15-17-27)22-10-3-2-4-11-22/h2-4,7,9-12,18,20H,5-6,8,13-17,19H2,1H3/t20-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 485.61 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 41124161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).