4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid

C20H26N2O5S — CID 50767103

IUPAC4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-6-13-22(5-2)19-12-7-15(20(23)24)14-18(19)21-28(25,26)17-10-8-16(27-3)9-11-17/h7-12,14,21H,4-6,13H2,1-3H3,(H,23,24)
InChIKeyMJVMMSOWYYJODA-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.82
Rot. Bonds10

About 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid

4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50767103) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50767103
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-6-13-22(5-2)19-12-7-15(20(23)24)14-18(19)21-28(25,26)17-10-8-16(27-3)9-11-17/h7-12,14,21H,4-6,13H2,1-3H3,(H,23,24)
InChIKeyMJVMMSOWYYJODA-UHFFFAOYSA-N
XLogP3.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
CID 46292415
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055986
2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054965
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767192
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292396
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
4-(dipropylamino)-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292359

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 50767103) is 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is CCCCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is MJVMMSOWYYJODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-6-13-22(5-2)19-12-7-15(20(23)24)14-18(19)21-28(25,26)17-10-8-16(27-3)9-11-17/h7-12,14,21H,4-6,13H2,1-3H3,(H,23,24).
What are the key properties of 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50767103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).