N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C24H31FN4O3S — CID 37023704

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)cc2C)CC1
InChIInChI=1S/C24H31FN4O3S/c1-3-27-12-14-28(15-13-27)22-9-7-20(16-18(22)2)26-24(30)19-6-8-21(25)23(17-19)33(31,32)29-10-4-5-11-29/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,26,30)
InChIKeySLVLDTXBCFYFKB-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.31
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 37023704) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID37023704
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)cc2C)CC1
InChIInChI=1S/C24H31FN4O3S/c1-3-27-12-14-28(15-13-27)22-9-7-20(16-18(22)2)26-24(30)19-6-8-21(25)23(17-19)33(31,32)29-10-4-5-11-29/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,26,30)
InChIKeySLVLDTXBCFYFKB-UHFFFAOYSA-N
XLogP3.31
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(diethylsulfamoyl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
CID 27298805
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
CID 41478998
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17455355
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 126479404
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
CID 126479373
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4089871
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 37023704) is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is CCN1CCN(c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)cc2C)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SLVLDTXBCFYFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-3-27-12-14-28(15-13-27)22-9-7-20(16-18(22)2)26-24(30)19-6-8-21(25)23(17-19)33(31,32)29-10-4-5-11-29/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,26,30).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 474.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 37023704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).