[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C18H25N3O6S — CID 3990865

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(N)=O)CC2)cc1C
InChIInChI=1S/C18H25N3O6S/c1-11-4-5-15(10-12(11)2)28(25,26)21-8-6-14(7-9-21)17(23)27-13(3)16(22)20-18(19)24/h4-5,10,13-14H,6-9H2,1-3H3,(H3,19,20,22,24)
InChIKeyHZLREZPOGUPBQJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.83
Rot. Bonds5

About [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3990865) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3990865
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(N)=O)CC2)cc1C
InChIInChI=1S/C18H25N3O6S/c1-11-4-5-15(10-12(11)2)28(25,26)21-8-6-14(7-9-21)17(23)27-13(3)16(22)20-18(19)24/h4-5,10,13-14H,6-9H2,1-3H3,(H3,19,20,22,24)
InChIKeyHZLREZPOGUPBQJ-UHFFFAOYSA-N
XLogP0.83
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24686724
[1-(Benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24687337
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979514
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 3609518
[1-(Carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate
CID 4841240
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 5154592
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 18208408
Methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 24979195
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980178
[(1-Cyanocyclohexyl)carbamoyl]methyl 1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carboxylate
CID 24983066
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 25162703
[2-[Benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24981672

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 3990865) is [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(N)=O)CC2)cc1C.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HZLREZPOGUPBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-11-4-5-15(10-12(11)2)28(25,26)21-8-6-14(7-9-21)17(23)27-13(3)16(22)20-18(19)24/h4-5,10,13-14H,6-9H2,1-3H3,(H3,19,20,22,24).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3990865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).