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

C25H31N5O3S — CID 43917919

IUPAC4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCc3cccc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H31N5O3S/c1-2-34(32,33)30-14-12-28(13-15-30)18-21-6-8-24(9-7-21)25(31)27-17-22-4-3-5-23(16-22)19-29-11-10-26-20-29/h3-11,16,20H,2,12-15,17-19H2,1H3,(H,27,31)
InChIKeyFTAPKVSRJYSIDG-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.33
Rot. Bonds9

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

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 43917919) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID43917919
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCc3cccc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H31N5O3S/c1-2-34(32,33)30-14-12-28(13-15-30)18-21-6-8-24(9-7-21)25(31)27-17-22-4-3-5-23(16-22)19-29-11-10-26-20-29/h3-11,16,20H,2,12-15,17-19H2,1H3,(H,27,31)
InChIKeyFTAPKVSRJYSIDG-UHFFFAOYSA-N
XLogP2.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918111
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 43917914
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43917946
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36889509
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55852556
N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38103746
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 43921245
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 38100390
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide (CID 43917919) is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCc3cccc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is FTAPKVSRJYSIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-2-34(32,33)30-14-12-28(13-15-30)18-21-6-8-24(9-7-21)25(31)27-17-22-4-3-5-23(16-22)19-29-11-10-26-20-29/h3-11,16,20H,2,12-15,17-19H2,1H3,(H,27,31).
What are the key properties of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 481.62 g/mol, XLogP of 2.33, 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-(imidazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 43917919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).