3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid

C21H28N2O4S — CID 50767094

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
SMILESCCCN(CCC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H28N2O4S/c1-5-11-23(12-6-2)19-10-9-17(21(24)25)14-18(19)22-28(26,27)20-13-15(3)7-8-16(20)4/h7-10,13-14,22H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyDBKRMETVKRZNKJ-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.43
Rot. Bonds9

About 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid

3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid (PubChem CID 50767094) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
PubChem CID50767094
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
SMILESCCCN(CCC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H28N2O4S/c1-5-11-23(12-6-2)19-10-9-17(21(24)25)14-18(19)22-28(26,27)20-13-15(3)7-8-16(20)4/h7-10,13-14,22H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyDBKRMETVKRZNKJ-UHFFFAOYSA-N
XLogP4.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
CID 50767116
4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46292410
4-(dipropylamino)-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292359
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146056054
3-[(2-chloro-4-methylphenyl)sulfonylamino]-4-methylbenzoic acid
CID 32673907
4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50767070
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50767012
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid (CID 50767094) is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid is CCCN(CCC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid?
The InChIKey is DBKRMETVKRZNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-11-23(12-6-2)19-10-9-17(21(24)25)14-18(19)22-28(26,27)20-13-15(3)7-8-16(20)4/h7-10,13-14,22H,5-6,11-12H2,1-4H3,(H,24,25).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid?
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid has a molecular weight of 404.53 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid is sourced from PubChem (CID 50767094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).