ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate

C15H23NO4S — CID 131719040

IUPACethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-4-6-11-16(12-15(17)20-5-2)21(18,19)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3
InChIKeyMCNCOSZKCWEEEN-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.35
Rot. Bonds8

About ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate

ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 131719040) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID131719040
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-4-6-11-16(12-15(17)20-5-2)21(18,19)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3
InChIKeyMCNCOSZKCWEEEN-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
ethyl 4-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)sulfamoyl]benzoate
CID 55729104
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
ethyl 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetate
CID 61384357
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate (CID 131719040) is ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate is CCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is MCNCOSZKCWEEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-6-11-16(12-15(17)20-5-2)21(18,19)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate?
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 313.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 131719040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).