3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid

C22H29N3O4S — CID 46291772

IUPAC3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C22H29N3O4S/c1-3-11-24-12-14-25(15-13-24)21-10-7-18(22(26)27)16-20(21)23-30(28,29)19-8-5-17(4-2)6-9-19/h5-10,16,23H,3-4,11-15H2,1-2H3,(H,26,27)
InChIKeyXVCNDIUNHUGRLN-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.28
Rot. Bonds8

About 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid

3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid (PubChem CID 46291772) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
PubChem CID46291772
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C22H29N3O4S/c1-3-11-24-12-14-25(15-13-24)21-10-7-18(22(26)27)16-20(21)23-30(28,29)19-8-5-17(4-2)6-9-19/h5-10,16,23H,3-4,11-15H2,1-2H3,(H,26,27)
InChIKeyXVCNDIUNHUGRLN-UHFFFAOYSA-N
XLogP3.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053984
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333732
N-cyclopentyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333755
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
CID 46291804
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
3-[(4-ethoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767046

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid (CID 46291772) is 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid is CCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(CC)cc2)CC1.
What is the InChIKey of 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid?
The InChIKey is XVCNDIUNHUGRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-11-24-12-14-25(15-13-24)21-10-7-18(22(26)27)16-20(21)23-30(28,29)19-8-5-17(4-2)6-9-19/h5-10,16,23H,3-4,11-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid?
3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid has a molecular weight of 431.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46291772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).