[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C21H23ClN2O6S — CID 2596350

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H23ClN2O6S/c1-14(20(25)23-17-8-6-16(22)7-9-17)30-21(26)15-5-10-18(29-2)19(13-15)31(27,28)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyTVNQFXHHCNVLGR-CQSZACIVSA-N
MW466.94 g/mol
LogP3.32
Rot. Bonds7

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2596350) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2596350
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H23ClN2O6S/c1-14(20(25)23-17-8-6-16(22)7-9-17)30-21(26)15-5-10-18(29-2)19(13-15)31(27,28)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyTVNQFXHHCNVLGR-CQSZACIVSA-N
XLogP3.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596225
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42969248
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42963448
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 45355210
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2596350) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is TVNQFXHHCNVLGR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-14(20(25)23-17-8-6-16(22)7-9-17)30-21(26)15-5-10-18(29-2)19(13-15)31(27,28)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 466.94 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2596350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).