3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide

C23H36N2O4S — CID 58145054

IUPAC3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cccc1C(=O)NC(C)C
InChIInChI=1S/C23H36N2O4S/c1-16(2)24-22(27)20-9-7-8-19(17(20)3)14-21(26)25-12-10-18(11-13-25)15-30(28,29)23(4,5)6/h7-9,16,18H,10-15H2,1-6H3,(H,24,27)
InChIKeyFUSSRMUTJQPKIQ-UHFFFAOYSA-N
MW436.62 g/mol
LogP3.13
Rot. Bonds6

About 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide

3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 58145054) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
PubChem CID58145054
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cccc1C(=O)NC(C)C
InChIInChI=1S/C23H36N2O4S/c1-16(2)24-22(27)20-9-7-8-19(17(20)3)14-21(26)25-12-10-18(11-13-25)15-30(28,29)23(4,5)6/h7-9,16,18H,10-15H2,1-6H3,(H,24,27)
InChIKeyFUSSRMUTJQPKIQ-UHFFFAOYSA-N
XLogP3.13
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58143733
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N,N-di(propan-2-yl)benzamide
CID 58144605
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
N-butan-2-yl-4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;N-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide;N-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]cyclohexanecarboxamide;2-[3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-1-cyclohexylethanone;4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2,3,5-trimethyl-N-propan-2-ylbenzamide;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-piperidin-1-ylsulfonylphenyl)ethanone
CID 157273891
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
CID 58144780
2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 58145717
5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one
CID 58143792
2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144427

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide (CID 58145054) is 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is Cc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cccc1C(=O)NC(C)C.
What is the InChIKey of 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is FUSSRMUTJQPKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-16(2)24-22(27)20-9-7-8-19(17(20)3)14-21(26)25-12-10-18(11-13-25)15-30(28,29)23(4,5)6/h7-9,16,18H,10-15H2,1-6H3,(H,24,27).
What are the key properties of 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 436.62 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 58145054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).