ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride

C16H23ClN2O5S — CID 119814750

IUPACethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CC2CCCN2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O5S.ClH/c1-3-23-16(20)11-7-13(9-14(8-11)24(2,21)22)18-15(19)10-12-5-4-6-17-12;/h7-9,12,17H,3-6,10H2,1-2H3,(H,18,19);1H
InChIKeyXXZILOIXIZKHTK-UHFFFAOYSA-N
MW390.89 g/mol
LogP1.77
Rot. Bonds6

About ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride

ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride (PubChem CID 119814750) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride
PubChem CID119814750
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Nameethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CC2CCCN2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O5S.ClH/c1-3-23-16(20)11-7-13(9-14(8-11)24(2,21)22)18-15(19)10-12-5-4-6-17-12;/h7-9,12,17H,3-6,10H2,1-2H3,(H,18,19);1H
InChIKeyXXZILOIXIZKHTK-UHFFFAOYSA-N
XLogP1.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814734
dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673725
5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 61363711
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate
CID 119341398
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119689597
N-(4-ethoxyphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670724
N-[4-(ethylsulfonylamino)phenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119711145
N-(3,4-dimethylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670651
N-(4-acetamidophenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119669050
N-(3-methylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670441
ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 120936583
N-(3-ethoxyphenyl)-2-pyrrolidin-2-ylacetamide
CID 61363868

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride (CID 119814750) is ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride is CCOC(=O)c1cc(NC(=O)CC2CCCN2)cc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride?
The InChIKey is XXZILOIXIZKHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S.ClH/c1-3-23-16(20)11-7-13(9-14(8-11)24(2,21)22)18-15(19)10-12-5-4-6-17-12;/h7-9,12,17H,3-6,10H2,1-2H3,(H,18,19);1H.
What are the key properties of ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride?
ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride has a molecular weight of 390.89 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride is sourced from PubChem (CID 119814750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).