4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

C22H29N3O4S — CID 46291741

IUPAC4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-16(2)14-17-4-7-19(8-5-17)30(28,29)23-20-15-18(22(26)27)6-9-21(20)25-12-10-24(3)11-13-25/h4-9,15-16,23H,10-14H2,1-3H3,(H,26,27)
InChIKeyYSCCKHDOTSFQGB-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.14
Rot. Bonds7

About 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 46291741) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
PubChem CID46291741
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-16(2)14-17-4-7-19(8-5-17)30(28,29)23-20-15-18(22(26)27)6-9-21(20)25-12-10-24(3)11-13-25/h4-9,15-16,23H,10-14H2,1-3H3,(H,26,27)
InChIKeyYSCCKHDOTSFQGB-UHFFFAOYSA-N
XLogP3.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042
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-(4-propylpiperazin-1-yl)benzoic acid
CID 46291772
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
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
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46291955
3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054188
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (CID 46291741) is 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)cc1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is YSCCKHDOTSFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-16(2)14-17-4-7-19(8-5-17)30(28,29)23-20-15-18(22(26)27)6-9-21(20)25-12-10-24(3)11-13-25/h4-9,15-16,23H,10-14H2,1-3H3,(H,26,27).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 431.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 46291741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).