3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid

C25H35N3O5S — CID 23647782

IUPAC3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2C)c(C(=O)O)c1OC
InChIInChI=1S/C25H35N3O5S/c1-4-19-13-14-21(23(25(29)30)24(19)33-3)27-34(31,32)22-12-6-5-11-20(22)26-15-9-17-28-16-8-7-10-18(28)2/h5-6,11-14,18,26-27H,4,7-10,15-17H2,1-3H3,(H,29,30)
InChIKeyDWPRZEQNQFZDNF-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.43
Rot. Bonds11

About 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid

3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid (PubChem CID 23647782) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid
PubChem CID23647782
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2C)c(C(=O)O)c1OC
InChIInChI=1S/C25H35N3O5S/c1-4-19-13-14-21(23(25(29)30)24(19)33-3)27-34(31,32)22-12-6-5-11-20(22)26-15-9-17-28-16-8-7-10-18(28)2/h5-6,11-14,18,26-27H,4,7-10,15-17H2,1-3H3,(H,29,30)
InChIKeyDWPRZEQNQFZDNF-UHFFFAOYSA-N
XLogP4.43
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-Disubstituted anthranilic acid sulfonamide, 9h
CID 23647768
2-(2-Aminoethoxy)-3-Ethyl-6-{[(4-Fluorophenyl)sulfonyl]amino}benzoic Acid
CID 23647776
5,6-Disubstituted anthranilic acid sulfonamide, 19a
CID 23647778
5,6-Disubstituted anthranilic acid sulfonamide, 19d
CID 23647781
5,6-Disubstituted anthranilic acid sulfonamide, 19f
CID 23647783
5,6-Disubstituted anthranilic acid sulfonamide, 19c
CID 23647780
5,6-Disubstituted anthranilic acid sulfonamide, 19g
CID 23647784
5,6-Disubstituted anthranilic acid sulfonamide, 19h
CID 23647785
2-[[3-(Diethylsulfamoyl)benzoyl]amino]-6-methoxybenzoic acid
CID 71819378
Methyl 2-hydroxy-4-({[3-(piperidin-1-yl)phenyl]sulfonyl}amino)benzoate
CID 89648679
Methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
CID 68862880
3-Ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid
CID 68863183

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid (CID 23647782) is 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid is CCc1ccc(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2C)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid?
The InChIKey is DWPRZEQNQFZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-4-19-13-14-21(23(25(29)30)24(19)33-3)27-34(31,32)22-12-6-5-11-20(22)26-15-9-17-28-16-8-7-10-18(28)2/h5-6,11-14,18,26-27H,4,7-10,15-17H2,1-3H3,(H,29,30).
What are the key properties of 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid?
3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid has a molecular weight of 489.64 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-6-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 23647782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).