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

C20H25N3O5S — CID 46291791

IUPAC4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H25N3O5S/c1-3-22-10-12-23(13-11-22)19-9-4-15(20(24)25)14-18(19)21-29(26,27)17-7-5-16(28-2)6-8-17/h4-9,14,21H,3,10-13H2,1-2H3,(H,24,25)
InChIKeyKDBOGGOJPXWLRW-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.34
Rot. Bonds7

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

4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 46291791) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID46291791
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H25N3O5S/c1-3-22-10-12-23(13-11-22)19-9-4-15(20(24)25)14-18(19)21-29(26,27)17-7-5-16(28-2)6-8-17/h4-9,14,21H,3,10-13H2,1-2H3,(H,24,25)
InChIKeyKDBOGGOJPXWLRW-UHFFFAOYSA-N
XLogP2.34
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
CID 46291804
4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291817
3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
CID 46291772
3-[(4-ethoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767046
3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053984
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291945
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
ethyl 4-[[3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoyl]amino]piperidine-1-carboxylate
CID 46372224
N-[2-(diethylamino)-2-oxoethyl]-3-[(4-methoxyphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058910
3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054200

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 46291791) is 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is CCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is KDBOGGOJPXWLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-22-10-12-23(13-11-22)19-9-4-15(20(24)25)14-18(19)21-29(26,27)17-7-5-16(28-2)6-8-17/h4-9,14,21H,3,10-13H2,1-2H3,(H,24,25).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 419.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).