N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide

C22H32N4O4S — CID 89238552

IUPACN-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)C2CCN(C(=O)NCCc3ccccc3)CC2)C1
InChIInChI=1S/C22H32N4O4S/c1-2-21(27)24-19-9-6-14-26(17-19)31(29,30)20-11-15-25(16-12-20)22(28)23-13-10-18-7-4-3-5-8-18/h2-5,7-8,19-20H,1,6,9-17H2,(H,23,28)(H,24,27)/t19-/m0/s1
InChIKeyHBJRNWXEIARTTD-IBGZPJMESA-N
MW448.59 g/mol
LogP1.50
Rot. Bonds7

About N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide

N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide (PubChem CID 89238552) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
PubChem CID89238552
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)C2CCN(C(=O)NCCc3ccccc3)CC2)C1
InChIInChI=1S/C22H32N4O4S/c1-2-21(27)24-19-9-6-14-26(17-19)31(29,30)20-11-15-25(16-12-20)22(28)23-13-10-18-7-4-3-5-8-18/h2-5,7-8,19-20H,1,6,9-17H2,(H,23,28)(H,24,27)/t19-/m0/s1
InChIKeyHBJRNWXEIARTTD-IBGZPJMESA-N
XLogP1.50
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.50
H-Bond Donors ≤ 52
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-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]piperidine-1-carboxamide
CID 89237683
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)piperidine-1-carboxamide
CID 89237815
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide
CID 89236617
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035
N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 89237597
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide?
The IUPAC name of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide (CID 89238552) is N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)C2CCN(C(=O)NCCc3ccccc3)CC2)C1.
What is the InChIKey of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide?
The InChIKey is HBJRNWXEIARTTD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-2-21(27)24-19-9-6-14-26(17-19)31(29,30)20-11-15-25(16-12-20)22(28)23-13-10-18-7-4-3-5-8-18/h2-5,7-8,19-20H,1,6,9-17H2,(H,23,28)(H,24,27)/t19-/m0/s1.
What are the key properties of N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide?
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 89238552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).