3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid

C20H24ClN3O5S — CID 46291804

IUPAC3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClN3O5S/c1-3-23-8-10-24(11-9-23)18-6-4-14(20(25)26)12-17(18)22-30(27,28)15-5-7-19(29-2)16(21)13-15/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyRXWGKYKTQDMISM-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.99
Rot. Bonds7

About 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid

3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid (PubChem CID 46291804) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
PubChem CID46291804
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClN3O5S/c1-3-23-8-10-24(11-9-23)18-6-4-14(20(25)26)12-17(18)22-30(27,28)15-5-7-19(29-2)16(21)13-15/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyRXWGKYKTQDMISM-UHFFFAOYSA-N
XLogP2.99
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053984
3-chloro-N-(5-fluoro-2-piperidin-1-ylphenyl)-4-methoxybenzenesulfonamide
CID 113092652
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
CID 46291772
3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 39629010
3-chloro-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methoxybenzenesulfonamide
CID 110287226
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292427
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055986
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid (CID 46291804) is 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid is CCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid?
The InChIKey is RXWGKYKTQDMISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-3-23-8-10-24(11-9-23)18-6-4-14(20(25)26)12-17(18)22-30(27,28)15-5-7-19(29-2)16(21)13-15/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,25,26).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid?
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid has a molecular weight of 453.95 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46291804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).