3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide

C23H30N4O4S — CID 50946670

IUPAC3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2)CC1
InChIInChI=1S/C23H30N4O4S/c1-25-9-11-27(12-10-25)32(29,30)22-4-2-3-20(17-22)23(28)24-18-19-5-7-21(8-6-19)26-13-15-31-16-14-26/h2-8,17H,9-16,18H2,1H3,(H,24,28)
InChIKeySZEYWQFUPURJPX-UHFFFAOYSA-N
MW458.58 g/mol
LogP1.39
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide

3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide (PubChem CID 50946670) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
PubChem CID50946670
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2)CC1
InChIInChI=1S/C23H30N4O4S/c1-25-9-11-27(12-10-25)32(29,30)22-4-2-3-20(17-22)23(28)24-18-19-5-7-21(8-6-19)26-13-15-31-16-14-26/h2-8,17H,9-16,18H2,1H3,(H,24,28)
InChIKeySZEYWQFUPURJPX-UHFFFAOYSA-N
XLogP1.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-morpholin-4-ylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 50946109
3-morpholin-4-ylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 50944620
3-morpholin-4-ylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 99258291
3-morpholin-4-ylsulfonyl-N-(naphthalen-2-ylmethyl)benzamide
CID 94042950
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
3-bromo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 110405123
3-iodo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 95130808
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 4879686
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55452026
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 17447617

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide (CID 50946670) is 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide?
The InChIKey is SZEYWQFUPURJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-25-9-11-27(12-10-25)32(29,30)22-4-2-3-20(17-22)23(28)24-18-19-5-7-21(8-6-19)26-13-15-31-16-14-26/h2-8,17H,9-16,18H2,1H3,(H,24,28).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide?
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide has a molecular weight of 458.58 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide is sourced from PubChem (CID 50946670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).