methyl 4-[benzenesulfonyl(propyl)amino]benzoate

C17H19NO4S — CID 3629174

IUPACmethyl 4-[benzenesulfonyl(propyl)amino]benzoate
SMILESCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-3-13-18(23(20,21)16-7-5-4-6-8-16)15-11-9-14(10-12-15)17(19)22-2/h4-12H,3,13H2,1-2H3
InChIKeyBNAKPPPZDCTKKW-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.08
Rot. Bonds6

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

methyl 4-[benzenesulfonyl(propyl)amino]benzoate (PubChem CID 3629174) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 4-[benzenesulfonyl(propyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzenesulfonyl(propyl)amino]benzoate
PubChem CID3629174
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl 4-[benzenesulfonyl(propyl)amino]benzoate
SMILESCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-3-13-18(23(20,21)16-7-5-4-6-8-16)15-11-9-14(10-12-15)17(19)22-2/h4-12H,3,13H2,1-2H3
InChIKeyBNAKPPPZDCTKKW-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N,4-dimethylphenylsulfonamido)benzoic acid
CID 258011
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
CID 845149
Ethyl 4-(diethylamino)benzoate
CID 82517
N[(4MeOCO)Ph]benzoisothiazolone
CID 13346521
Benzoic acid, 4-(dimethylamino)-, 1,1'-((methylimino)di-2,1-ethanediyl) ester
CID 59593952
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
Methyl 4-(diethylamino)benzoate
CID 5086469
4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
CID 4234809
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzenesulfonyl(propyl)amino]benzoate?
The IUPAC name of methyl 4-[benzenesulfonyl(propyl)amino]benzoate (CID 3629174) is methyl 4-[benzenesulfonyl(propyl)amino]benzoate.
What is the SMILES notation for methyl 4-[benzenesulfonyl(propyl)amino]benzoate?
The canonical SMILES for methyl 4-[benzenesulfonyl(propyl)amino]benzoate is CCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[benzenesulfonyl(propyl)amino]benzoate?
The InChIKey is BNAKPPPZDCTKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-13-18(23(20,21)16-7-5-4-6-8-16)15-11-9-14(10-12-15)17(19)22-2/h4-12H,3,13H2,1-2H3.
What are the key properties of methyl 4-[benzenesulfonyl(propyl)amino]benzoate?
methyl 4-[benzenesulfonyl(propyl)amino]benzoate has a molecular weight of 333.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzenesulfonyl(propyl)amino]benzoate is sourced from PubChem (CID 3629174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).