3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid

C17H18ClNO5S — CID 14917015

IUPAC3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
SMILESCN(CCCOc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO5S/c1-19(25(22,23)16-8-6-14(18)7-9-16)10-3-11-24-15-5-2-4-13(12-15)17(20)21/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)
InChIKeyLGCKQBVMVHWICN-UHFFFAOYSA-N
MW383.85 g/mol
LogP3.13
Rot. Bonds8

About 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid

3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid (PubChem CID 14917015) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
PubChem CID14917015
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
SMILESCN(CCCOc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO5S/c1-19(25(22,23)16-8-6-14(18)7-9-16)10-3-11-24-15-5-2-4-13(12-15)17(20)21/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)
InChIKeyLGCKQBVMVHWICN-UHFFFAOYSA-N
XLogP3.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
4-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 26057393
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid (CID 14917015) is 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid is CN(CCCOc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid?
The InChIKey is LGCKQBVMVHWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-19(25(22,23)16-8-6-14(18)7-9-16)10-3-11-24-15-5-2-4-13(12-15)17(20)21/h2,4-9,12H,3,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid?
3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid has a molecular weight of 383.85 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid is sourced from PubChem (CID 14917015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).