4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid

C18H22N2O4S — CID 50767053

IUPAC4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O4S/c1-4-20(5-2)17-11-8-14(18(21)22)12-16(17)19-25(23,24)15-9-6-13(3)7-10-15/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyQFZKOXSHMVQAHJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.34
Rot. Bonds7

About 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid

4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50767053) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50767053
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O4S/c1-4-20(5-2)17-11-8-14(18(21)22)12-16(17)19-25(23,24)15-9-6-13(3)7-10-15/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyQFZKOXSHMVQAHJ-UHFFFAOYSA-N
XLogP3.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146056054
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
CID 50767094
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50767012
3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
CID 46292415
3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373067
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
4-chloro-N,N-diethyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 169370448
4-[(dimethylamino)methyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 56806765

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 50767053) is 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid is CCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is QFZKOXSHMVQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-20(5-2)17-11-8-14(18(21)22)12-16(17)19-25(23,24)15-9-6-13(3)7-10-15/h6-12,19H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid?
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50767053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).