4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide

C22H27N3O3S — CID 100511540

IUPAC4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESC=CCN(c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O3S/c1-3-15-25(29(2,27)28)21-11-7-18(8-12-21)22(26)23-19-9-13-20(14-10-19)24-16-5-4-6-17-24/h3,7-14H,1,4-6,15-17H2,2H3,(H,23,26)
InChIKeyZPUMRINTOBOKOD-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.88
Rot. Bonds7

About 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide

4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide (PubChem CID 100511540) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
PubChem CID100511540
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESC=CCN(c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O3S/c1-3-15-25(29(2,27)28)21-11-7-18(8-12-21)22(26)23-19-9-13-20(14-10-19)24-16-5-4-6-17-24/h3,7-14H,1,4-6,15-17H2,2H3,(H,23,26)
InChIKeyZPUMRINTOBOKOD-UHFFFAOYSA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100519859
4-[methylsulfonyl(prop-2-enyl)amino]-N-phenylbenzamide
CID 967226
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507619
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
CID 18663278
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 99971328
N-(4-piperidin-1-ylphenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 17473471
4-[dimethylsulfamoyl(methyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100504301
2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)-N-prop-2-enylacetamide
CID 113156254
N-(4-piperidin-1-ylphenyl)-4-prop-2-enoxybenzamide
CID 39693235

Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide (CID 100511540) is 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide is C=CCN(c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
The InChIKey is ZPUMRINTOBOKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-15-25(29(2,27)28)21-11-7-18(8-12-21)22(26)23-19-9-13-20(14-10-19)24-16-5-4-6-17-24/h3,7-14H,1,4-6,15-17H2,2H3,(H,23,26).
What are the key properties of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide has a molecular weight of 413.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide is sourced from PubChem (CID 100511540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).