3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide

C25H32N4O5S — CID 38097553

IUPAC3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C25H32N4O5S/c1-2-35(32,33)29-12-10-27(11-13-29)19-20-6-5-7-21(18-20)24(30)26-23-9-4-3-8-22(23)25(31)28-14-16-34-17-15-28/h3-9,18H,2,10-17,19H2,1H3,(H,26,30)
InChIKeyXKUWNTWPPZXNTE-UHFFFAOYSA-N
MW500.62 g/mol
LogP1.88
Rot. Bonds7

About 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide (PubChem CID 38097553) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
PubChem CID38097553
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C25H32N4O5S/c1-2-35(32,33)29-12-10-27(11-13-29)19-20-6-5-7-21(18-20)24(30)26-23-9-4-3-8-22(23)25(31)28-14-16-34-17-15-28/h3-9,18H,2,10-17,19H2,1H3,(H,26,30)
InChIKeyXKUWNTWPPZXNTE-UHFFFAOYSA-N
XLogP1.88
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
3-ethoxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 4957459
3-fluoro-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 727290
3-butan-2-yloxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17149777
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 38099687
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
3-(morpholin-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 46778635
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588
N-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide?
The IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide (CID 38097553) is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide is CCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)c2)CC1.
What is the InChIKey of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide?
The InChIKey is XKUWNTWPPZXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-2-35(32,33)29-12-10-27(11-13-29)19-20-6-5-7-21(18-20)24(30)26-23-9-4-3-8-22(23)25(31)28-14-16-34-17-15-28/h3-9,18H,2,10-17,19H2,1H3,(H,26,30).
What are the key properties of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide?
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide has a molecular weight of 500.62 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 38097553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).