[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C22H26N2O5S — CID 2673801

IUPAC[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-3-24(19-9-5-4-6-10-19)21(25)17(2)29-22(26)18-11-13-20(14-12-18)30(27,28)23-15-7-8-16-23/h4-6,9-14,17H,3,7-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeyMADRMWQQTYGVRT-KRWDZBQOSA-N
MW430.53 g/mol
LogP3.07
Rot. Bonds7

About [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2673801) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2673801
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-3-24(19-9-5-4-6-10-19)21(25)17(2)29-22(26)18-11-13-20(14-12-18)30(27,28)23-15-7-8-16-23/h4-6,9-14,17H,3,7-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeyMADRMWQQTYGVRT-KRWDZBQOSA-N
XLogP3.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673800
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 98614289
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320780
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 98316960
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2673801) is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MADRMWQQTYGVRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-24(19-9-5-4-6-10-19)21(25)17(2)29-22(26)18-11-13-20(14-12-18)30(27,28)23-15-7-8-16-23/h4-6,9-14,17H,3,7-8,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2673801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).