N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide

C21H31N3O4S — CID 89237621

IUPACN-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-20(25)22-14-7-15-23(2)29(27,28)19-12-16-24(17-13-19)21(26)11-10-18-8-5-4-6-9-18/h3-6,8-9,19H,1,7,10-17H2,2H3,(H,22,25)
InChIKeyYZLHZMYUFWLMEJ-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.56
Rot. Bonds10

About N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide

N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide (PubChem CID 89237621) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide
PubChem CID89237621
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-20(25)22-14-7-15-23(2)29(27,28)19-12-16-24(17-13-19)21(26)11-10-18-8-5-4-6-9-18/h3-6,8-9,19H,1,7,10-17H2,2H3,(H,22,25)
InChIKeyYZLHZMYUFWLMEJ-UHFFFAOYSA-N
XLogP1.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035
N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89238925
N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
CID 154870943
N,N-dimethyl-4-(3-phenylpropanoyl)piperazine-1-sulfonamide
CID 32502208
N-[1-(3-phenylpropanoyl)piperidin-4-yl]butane-1-sulfonamide
CID 108566076
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177469
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 90590148
4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide
CID 89237815
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552
benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid
CID 89237490
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide?
The IUPAC name of N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide (CID 89237621) is N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide is C=CC(=O)NCCCN(C)S(=O)(=O)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide?
The InChIKey is YZLHZMYUFWLMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-20(25)22-14-7-15-23(2)29(27,28)19-12-16-24(17-13-19)21(26)11-10-18-8-5-4-6-9-18/h3-6,8-9,19H,1,7,10-17H2,2H3,(H,22,25).
What are the key properties of N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide?
N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide has a molecular weight of 421.56 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylamino]propyl]prop-2-enamide is sourced from PubChem (CID 89237621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).