[(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate

C18H20N2O4S — CID 163473690

IUPAC[(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate
SMILESCN(Cc1cc(N)ccc1S(=O)(=O)C1CC1)OC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-20(24-18(21)13-5-3-2-4-6-13)12-14-11-15(19)7-10-17(14)25(22,23)16-8-9-16/h2-7,10-11,16H,8-9,12,19H2,1H3
InChIKeyBYRGHGLWKKSFFR-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.41
Rot. Bonds6

About [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate

[(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate (PubChem CID 163473690) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate.

Molecular Properties

Compound Name[(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate
PubChem CID163473690
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate
SMILESCN(Cc1cc(N)ccc1S(=O)(=O)C1CC1)OC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-20(24-18(21)13-5-3-2-4-6-13)12-14-11-15(19)7-10-17(14)25(22,23)16-8-9-16/h2-7,10-11,16H,8-9,12,19H2,1H3
InChIKeyBYRGHGLWKKSFFR-UHFFFAOYSA-N
XLogP2.41
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate?
The IUPAC name of [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate (CID 163473690) is [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate.
What is the SMILES notation for [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate?
The canonical SMILES for [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate is CN(Cc1cc(N)ccc1S(=O)(=O)C1CC1)OC(=O)c1ccccc1.
What is the InChIKey of [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate?
The InChIKey is BYRGHGLWKKSFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-20(24-18(21)13-5-3-2-4-6-13)12-14-11-15(19)7-10-17(14)25(22,23)16-8-9-16/h2-7,10-11,16H,8-9,12,19H2,1H3.
What are the key properties of [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate?
[(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate has a molecular weight of 360.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-amino-2-cyclopropylsulfonylphenyl)methyl-methylamino] benzoate is sourced from PubChem (CID 163473690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).