1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone

C23H36ClN3O3S — CID 146373213

IUPAC1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone
SMILESCc1cc(Cl)ccc1C1CCN(S(=O)(=O)C2CN(C(=O)CN(C(C)C)C(C)C)C2)CC1
InChIInChI=1S/C23H36ClN3O3S/c1-16(2)27(17(3)4)15-23(28)25-13-21(14-25)31(29,30)26-10-8-19(9-11-26)22-7-6-20(24)12-18(22)5/h6-7,12,16-17,19,21H,8-11,13-15H2,1-5H3
InChIKeyTUGPVDVRUXOPLR-UHFFFAOYSA-N
MW470.08 g/mol
LogP3.49
Rot. Bonds7

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

1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone (PubChem CID 146373213) has the molecular formula C23H36ClN3O3S and a molecular weight of 470.08 g/mol. Its IUPAC name is 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone
PubChem CID146373213
Molecular FormulaC23H36ClN3O3S
Molecular Weight470.08 g/mol
Exact Mass469.22
IUPAC Name1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone
SMILESCc1cc(Cl)ccc1C1CCN(S(=O)(=O)C2CN(C(=O)CN(C(C)C)C(C)C)C2)CC1
InChIInChI=1S/C23H36ClN3O3S/c1-16(2)27(17(3)4)15-23(28)25-13-21(14-25)31(29,30)26-10-8-19(9-11-26)22-7-6-20(24)12-18(22)5/h6-7,12,16-17,19,21H,8-11,13-15H2,1-5H3
InChIKeyTUGPVDVRUXOPLR-UHFFFAOYSA-N
XLogP3.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.08
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)(phenyl)methanesulfonamide
CID 57888688
2-[Di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 146373008
N-[2-[4-[(4-chlorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 137835097
N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylethanesulfonamide
CID 68097918
N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-phenylmethanesulfonamide
CID 68097922
N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide
CID 68097997
N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]ethanesulfonamide
CID 68098191
(6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one
CID 126670136
[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 146372765
Tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372867
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
CID 146372966
2-[Di(propan-2-yl)amino]-1-[3-(4-phenylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone
CID 146373260

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone?
The IUPAC name of 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone (CID 146373213) is 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone.
What is the SMILES notation for 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone?
The canonical SMILES for 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone is Cc1cc(Cl)ccc1C1CCN(S(=O)(=O)C2CN(C(=O)CN(C(C)C)C(C)C)C2)CC1.
What is the InChIKey of 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone?
The InChIKey is TUGPVDVRUXOPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O3S/c1-16(2)27(17(3)4)15-23(28)25-13-21(14-25)31(29,30)26-10-8-19(9-11-26)22-7-6-20(24)12-18(22)5/h6-7,12,16-17,19,21H,8-11,13-15H2,1-5H3.
What are the key properties of 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone?
1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone has a molecular weight of 470.08 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone is sourced from PubChem (CID 146373213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).