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

C16H23ClN2O5S — CID 119814750

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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