4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid

C22H22ClN3O4S2 — CID 46291877

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C22H22ClN3O4S2/c1-15-4-6-17(23)14-20(15)26-10-8-25(9-11-26)19-7-5-16(22(27)28)13-18(19)24-32(29,30)21-3-2-12-31-21/h2-7,12-14,24H,8-11H2,1H3,(H,27,28)
InChIKeyXIRXEQZFBDLIBW-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.54
Rot. Bonds6

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid (PubChem CID 46291877) has the molecular formula C22H22ClN3O4S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
PubChem CID46291877
Molecular FormulaC22H22ClN3O4S2
Molecular Weight492.02 g/mol
Exact Mass491.07
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C22H22ClN3O4S2/c1-15-4-6-17(23)14-20(15)26-10-8-25(9-11-26)19-7-5-16(22(27)28)13-18(19)24-32(29,30)21-3-2-12-31-21/h2-7,12-14,24H,8-11H2,1H3,(H,27,28)
InChIKeyXIRXEQZFBDLIBW-UHFFFAOYSA-N
XLogP4.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-sulfonamide
CID 22422642
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055883
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333696
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059504
N-[(2-chlorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333657
ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 46333344
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
N-[2-(dimethylamino)ethyl]-N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059051
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid (CID 46291877) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid is Cc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The InChIKey is XIRXEQZFBDLIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S2/c1-15-4-6-17(23)14-20(15)26-10-8-25(9-11-26)19-7-5-16(22(27)28)13-18(19)24-32(29,30)21-3-2-12-31-21/h2-7,12-14,24H,8-11H2,1H3,(H,27,28).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid has a molecular weight of 492.02 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 46291877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).