[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate

C22H25N3O6S — CID 2675000

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H25N3O6S/c1-23-22(28)24-20(26)19(16-8-4-2-5-9-16)31-21(27)17-10-12-18(13-11-17)32(29,30)25-14-6-3-7-15-25/h2,4-5,8-13,19H,3,6-7,14-15H2,1H3,(H2,23,24,26,28)/t19-/m1/s1
InChIKeyZMLZSNQONWWSRA-LJQANCHMSA-N
MW459.52 g/mol
LogP2.21
Rot. Bonds6

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2675000) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2675000
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H25N3O6S/c1-23-22(28)24-20(26)19(16-8-4-2-5-9-16)31-21(27)17-10-12-18(13-11-17)32(29,30)25-14-6-3-7-15-25/h2,4-5,8-13,19H,3,6-7,14-15H2,1H3,(H2,23,24,26,28)/t19-/m1/s1
InChIKeyZMLZSNQONWWSRA-LJQANCHMSA-N
XLogP2.21
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675002
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55390054
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-2-phenylacetamide
CID 2210421
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2674993
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744502
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 2675000) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate is CNC(=O)NC(=O)[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZMLZSNQONWWSRA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-23-22(28)24-20(26)19(16-8-4-2-5-9-16)31-21(27)17-10-12-18(13-11-17)32(29,30)25-14-6-3-7-15-25/h2,4-5,8-13,19H,3,6-7,14-15H2,1H3,(H2,23,24,26,28)/t19-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 459.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2675000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).