N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide

C23H31FN4O3S — CID 55660292

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
SMILESCCN1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)CC1
InChIInChI=1S/C23H31FN4O3S/c1-3-27-13-15-28(16-14-27)12-4-11-25-23(29)19-5-7-20(8-6-19)26-32(30,31)21-9-10-22(24)18(2)17-21/h5-10,17,26H,3-4,11-16H2,1-2H3,(H,25,29)
InChIKeySUQIGPSZHWROSD-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.69
Rot. Bonds9

About N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide (PubChem CID 55660292) has the molecular formula C23H31FN4O3S and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
PubChem CID55660292
Molecular FormulaC23H31FN4O3S
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
SMILESCCN1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)CC1
InChIInChI=1S/C23H31FN4O3S/c1-3-27-13-15-28(16-14-27)12-4-11-25-23(29)19-5-7-20(8-6-19)26-32(30,31)21-9-10-22(24)18(2)17-21/h5-10,17,26H,3-4,11-16H2,1-2H3,(H,25,29)
InChIKeySUQIGPSZHWROSD-UHFFFAOYSA-N
XLogP2.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064256
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-(ethylsulfamoyl)benzamide
CID 55660382
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656593
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(methylamino)propyl]benzamide
CID 120833202
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4658013
4-[(3,4-dimethylphenyl)sulfonylamino]-N-ethylbenzamide
CID 51163080
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 24687436
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119511031
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 42053342
N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 119995158
3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 55660110
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-hydroxyphenyl)benzamide
CID 112771839

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide (CID 55660292) is N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide is CCN1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
The InChIKey is SUQIGPSZHWROSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3S/c1-3-27-13-15-28(16-14-27)12-4-11-25-23(29)19-5-7-20(8-6-19)26-32(30,31)21-9-10-22(24)18(2)17-21/h5-10,17,26H,3-4,11-16H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide has a molecular weight of 462.59 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 55660292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).