methyl 4-[benzenesulfonyl(butyl)amino]benzoate

C18H21NO4S — CID 2217611

IUPACmethyl 4-[benzenesulfonyl(butyl)amino]benzoate
SMILESCCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-4-14-19(24(21,22)17-8-6-5-7-9-17)16-12-10-15(11-13-16)18(20)23-2/h5-13H,3-4,14H2,1-2H3
InChIKeyGHHQECIJSWMOHK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[benzenesulfonyl(butyl)amino]benzoate

methyl 4-[benzenesulfonyl(butyl)amino]benzoate (PubChem CID 2217611) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 4-[benzenesulfonyl(butyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzenesulfonyl(butyl)amino]benzoate
PubChem CID2217611
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 4-[benzenesulfonyl(butyl)amino]benzoate
SMILESCCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-4-14-19(24(21,22)17-8-6-5-7-9-17)16-12-10-15(11-13-16)18(20)23-2/h5-13H,3-4,14H2,1-2H3
InChIKeyGHHQECIJSWMOHK-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzenesulfonyl(butyl)amino]benzoate?
The IUPAC name of methyl 4-[benzenesulfonyl(butyl)amino]benzoate (CID 2217611) is methyl 4-[benzenesulfonyl(butyl)amino]benzoate.
What is the SMILES notation for methyl 4-[benzenesulfonyl(butyl)amino]benzoate?
The canonical SMILES for methyl 4-[benzenesulfonyl(butyl)amino]benzoate is CCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[benzenesulfonyl(butyl)amino]benzoate?
The InChIKey is GHHQECIJSWMOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-4-14-19(24(21,22)17-8-6-5-7-9-17)16-12-10-15(11-13-16)18(20)23-2/h5-13H,3-4,14H2,1-2H3.
What are the key properties of methyl 4-[benzenesulfonyl(butyl)amino]benzoate?
methyl 4-[benzenesulfonyl(butyl)amino]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzenesulfonyl(butyl)amino]benzoate is sourced from PubChem (CID 2217611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).