3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

C20H25N3O5S — CID 2238784

IUPAC3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1OC
InChIInChI=1S/C20H25N3O5S/c1-27-18-9-4-15(14-19(18)28-2)20(24)21-16-5-7-17(8-6-16)22-10-12-23(13-11-22)29(3,25)26/h4-9,14H,10-13H2,1-3H3,(H,21,24)
InChIKeyAYUNNIWKMCGZIN-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.04
Rot. Bonds6

About 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (PubChem CID 2238784) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
PubChem CID2238784
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1OC
InChIInChI=1S/C20H25N3O5S/c1-27-18-9-4-15(14-19(18)28-2)20(24)21-16-5-7-17(8-6-16)22-10-12-23(13-11-22)29(3,25)26/h4-9,14H,10-13H2,1-3H3,(H,21,24)
InChIKeyAYUNNIWKMCGZIN-UHFFFAOYSA-N
XLogP2.04
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
4-methoxy-3-methylsulfonyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 110424980
3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1421697
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 17481283
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-phenylbenzamide
CID 1087164
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
3,4-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 5017279
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 3715859
5-bromo-2-methoxy-3-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1299265

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (CID 2238784) is 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is AYUNNIWKMCGZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-27-18-9-4-15(14-19(18)28-2)20(24)21-16-5-7-17(8-6-16)22-10-12-23(13-11-22)29(3,25)26/h4-9,14H,10-13H2,1-3H3,(H,21,24).
What are the key properties of 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 419.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 2238784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).