2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid

C23H32N2O6S — CID 123727057

IUPAC2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid
SMILESCCCCN(CCCC)c1cc(Oc2ccc(OC)cc2)c(S(=O)(=O)NC)cc1C(=O)O
InChIInChI=1S/C23H32N2O6S/c1-5-7-13-25(14-8-6-2)20-16-21(31-18-11-9-17(30-4)10-12-18)22(32(28,29)24-3)15-19(20)23(26)27/h9-12,15-16,24H,5-8,13-14H2,1-4H3,(H,26,27)
InChIKeyLFBVTJPMOMIDTG-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.50
Rot. Bonds13

About 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid

2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid (PubChem CID 123727057) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid
PubChem CID123727057
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Name2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid
SMILESCCCCN(CCCC)c1cc(Oc2ccc(OC)cc2)c(S(=O)(=O)NC)cc1C(=O)O
InChIInChI=1S/C23H32N2O6S/c1-5-7-13-25(14-8-6-2)20-16-21(31-18-11-9-17(30-4)10-12-18)22(32(28,29)24-3)15-19(20)23(26)27/h9-12,15-16,24H,5-8,13-14H2,1-4H3,(H,26,27)
InChIKeyLFBVTJPMOMIDTG-UHFFFAOYSA-N
XLogP4.50
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid
CID 21487311
2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054965
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766610
4-methoxy-2-[pentyl(propan-2-yl)amino]benzoic acid
CID 81305399
4-methoxy-2-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 81300936
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
N,N-dibutyl-2,4-dimethoxybenzenesulfonamide
CID 19682241
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
4-(2,4-dimethoxy-N-propylanilino)butanoic acid
CID 100521291
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
N,N-dioctyl-2-phenoxyaniline
CID 139723274

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid (CID 123727057) is 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid is CCCCN(CCCC)c1cc(Oc2ccc(OC)cc2)c(S(=O)(=O)NC)cc1C(=O)O.
What is the InChIKey of 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid?
The InChIKey is LFBVTJPMOMIDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-5-7-13-25(14-8-6-2)20-16-21(31-18-11-9-17(30-4)10-12-18)22(32(28,29)24-3)15-19(20)23(26)27/h9-12,15-16,24H,5-8,13-14H2,1-4H3,(H,26,27).
What are the key properties of 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid?
2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid has a molecular weight of 464.58 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 123727057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).