N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide

C22H26FN3O3S — CID 55344900

IUPACN-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C=Cc1ccccc1F
InChIInChI=1S/C22H26FN3O3S/c1-25(2)21-12-11-18(30(28,29)26-14-6-3-7-15-26)16-20(21)24-22(27)13-10-17-8-4-5-9-19(17)23/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,24,27)
InChIKeySLRRFDPVEBQAOW-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.72
Rot. Bonds6

About N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide

N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 55344900) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID55344900
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC NameN-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C=Cc1ccccc1F
InChIInChI=1S/C22H26FN3O3S/c1-25(2)21-12-11-18(30(28,29)26-14-6-3-7-15-26)16-20(21)24-22(27)13-10-17-8-4-5-9-19(17)23/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,24,27)
InChIKeySLRRFDPVEBQAOW-UHFFFAOYSA-N
XLogP3.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]cyclopropanecarboxamide
CID 26292561
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55521747
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 18206902
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-4-phenoxybutanamide
CID 33297350
(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97060786
N-[3-[2-(dimethylamino)-5-piperidin-1-ylsulfonylanilino]-3-oxopropyl]-3-methylbenzamide
CID 26292461
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55605980
(E)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6213936
1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea
CID 55426927
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
2-chloro-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-5-methylsulfanylbenzamide
CID 26292598
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-4-nitrobenzamide
CID 4820711

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide (CID 55344900) is N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide is CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C=Cc1ccccc1F.
What is the InChIKey of N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is SLRRFDPVEBQAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-25(2)21-12-11-18(30(28,29)26-14-6-3-7-15-26)16-20(21)24-22(27)13-10-17-8-4-5-9-19(17)23/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide?
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 431.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 55344900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).