4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid

C20H25N3O4S — CID 71250597

IUPAC4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid
SMILESCOc1ccc(N(C)CC(=O)N2CCN(c3ccc(S(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-21(16-3-7-18(27-2)8-4-16)15-20(24)23-13-11-22(12-14-23)17-5-9-19(10-6-17)28(25)26/h3-10H,11-15H2,1-2H3,(H,25,26)
InChIKeyCVWLWJPIOBLATE-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.06
Rot. Bonds6

About 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid

4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid (PubChem CID 71250597) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid
PubChem CID71250597
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid
SMILESCOc1ccc(N(C)CC(=O)N2CCN(c3ccc(S(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-21(16-3-7-18(27-2)8-4-16)15-20(24)23-13-11-22(12-14-23)17-5-9-19(10-6-17)28(25)26/h3-10H,11-15H2,1-2H3,(H,25,26)
InChIKeyCVWLWJPIOBLATE-UHFFFAOYSA-N
XLogP2.06
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-N-methylanilino)-1-piperazin-1-ylethanone
CID 55211427
2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220045
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30266279
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159295
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60500196
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxyphenoxy)ethyl-methylamino]ethanone
CID 78795589

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid?
The IUPAC name of 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid (CID 71250597) is 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid?
The canonical SMILES for 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid is COc1ccc(N(C)CC(=O)N2CCN(c3ccc(S(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid?
The InChIKey is CVWLWJPIOBLATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-21(16-3-7-18(27-2)8-4-16)15-20(24)23-13-11-22(12-14-23)17-5-9-19(10-6-17)28(25)26/h3-10H,11-15H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid?
4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid has a molecular weight of 403.50 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid is sourced from PubChem (CID 71250597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).