2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone

C22H35N3O3S — CID 146373260

IUPAC2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone
SMILESCC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1)C(C)C
InChIInChI=1S/C22H35N3O3S/c1-17(2)25(18(3)4)16-22(26)23-14-21(15-23)29(27,28)24-12-10-20(11-13-24)19-8-6-5-7-9-19/h5-9,17-18,20-21H,10-16H2,1-4H3
InChIKeyPHAHEHPRIAFAEI-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.53
Rot. Bonds7

About 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone

2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone (PubChem CID 146373260) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone
PubChem CID146373260
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone
SMILESCC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1)C(C)C
InChIInChI=1S/C22H35N3O3S/c1-17(2)25(18(3)4)16-22(26)23-14-21(15-23)29(27,28)24-12-10-20(11-13-24)19-8-6-5-7-9-19/h5-9,17-18,20-21H,10-16H2,1-4H3
InChIKeyPHAHEHPRIAFAEI-UHFFFAOYSA-N
XLogP2.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-Ethyl-piperazin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 1093324
4-Benzyl-1-{[1-(propylsulfonyl)piperidin-4-yl]carbonyl}piperidine
CID 3245774
N-(cyclohexylmethyl)-2-[4-(2-phenylethenesulfonyl)piperazin-1-yl]propanamide
CID 6223916
2-[4-(4-Propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 16323853
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1090893
2-[4-(4-Butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 18532494
2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 162644583
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N,N-diethylpropanamide
CID 162674068
US9994546, Example 71
CID 118297887
US9994546, Example 70
CID 118297892
N-[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 651497
N-[2-oxo-2-(1-piperidinyl)ethyl]-N-(2-phenylethyl)methanesulfonamide
CID 955961

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone (CID 146373260) is 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone is CC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1)C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone?
The InChIKey is PHAHEHPRIAFAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-17(2)25(18(3)4)16-22(26)23-14-21(15-23)29(27,28)24-12-10-20(11-13-24)19-8-6-5-7-9-19/h5-9,17-18,20-21H,10-16H2,1-4H3.
What are the key properties of 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone?
2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone has a molecular weight of 421.61 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 146373260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).