4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide

C26H36N4O4S — CID 43917914

IUPAC4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)CC1
InChIInChI=1S/C26H36N4O4S/c1-2-35(32,33)30-12-10-28(11-13-30)20-22-6-8-25(9-7-22)26(31)27-19-23-4-3-5-24(18-23)21-29-14-16-34-17-15-29/h3-9,18H,2,10-17,19-21H2,1H3,(H,27,31)
InChIKeyIXKLTRHLIHJLTE-UHFFFAOYSA-N
MW500.67 g/mol
LogP1.92
Rot. Bonds9

About 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide (PubChem CID 43917914) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
PubChem CID43917914
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)CC1
InChIInChI=1S/C26H36N4O4S/c1-2-35(32,33)30-12-10-28(11-13-30)20-22-6-8-25(9-7-22)26(31)27-19-23-4-3-5-24(18-23)21-29-14-16-34-17-15-29/h3-9,18H,2,10-17,19-21H2,1H3,(H,27,31)
InChIKeyIXKLTRHLIHJLTE-UHFFFAOYSA-N
XLogP1.92
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 43917919
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-propan-2-yloxybenzamide
CID 94134147
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(phenylsulfamoyl)benzamide
CID 55814511
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 43921245
4-chloro-N-[3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxopropyl]benzamide
CID 55814806
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 94134184
3,4-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17397484
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
3,4-dimethyl-N-[2-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 60571005
1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39690338
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide (CID 43917914) is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)CC1.
What is the InChIKey of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is IXKLTRHLIHJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-2-35(32,33)30-12-10-28(11-13-30)20-22-6-8-25(9-7-22)26(31)27-19-23-4-3-5-24(18-23)21-29-14-16-34-17-15-29/h3-9,18H,2,10-17,19-21H2,1H3,(H,27,31).
What are the key properties of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 500.67 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 43917914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).