[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C22H26N2O6S — CID 2596359

IUPAC[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H26N2O6S/c1-15-8-4-5-9-18(15)23-21(25)16(2)30-22(26)17-10-11-19(29-3)20(14-17)31(27,28)24-12-6-7-13-24/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyZCFBLHXDHFHKSC-INIZCTEOSA-N
MW446.53 g/mol
LogP2.97
Rot. Bonds7

About [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2596359) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2596359
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H26N2O6S/c1-15-8-4-5-9-18(15)23-21(25)16(2)30-22(26)17-10-11-19(29-3)20(14-17)31(27,28)24-12-6-7-13-24/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyZCFBLHXDHFHKSC-INIZCTEOSA-N
XLogP2.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596350
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 45355210
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596225
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42973039
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42980655

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2596359) is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ZCFBLHXDHFHKSC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15-8-4-5-9-18(15)23-21(25)16(2)30-22(26)17-10-11-19(29-3)20(14-17)31(27,28)24-12-6-7-13-24/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 446.53 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).