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

C20H29N3O6S — CID 5154592

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H29N3O6S/c1-5-21-20(26)22-18(24)15(4)29-19(25)16-8-10-23(11-9-16)30(27,28)17-7-6-13(2)14(3)12-17/h6-7,12,15-16H,5,8-11H2,1-4H3,(H2,21,22,24,26)
InChIKeyKMIGOJRGJWYJRN-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.48
Rot. Bonds6

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 5154592) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID5154592
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H29N3O6S/c1-5-21-20(26)22-18(24)15(4)29-19(25)16-8-10-23(11-9-16)30(27,28)17-7-6-13(2)14(3)12-17/h6-7,12,15-16H,5,8-11H2,1-4H3,(H2,21,22,24,26)
InChIKeyKMIGOJRGJWYJRN-UHFFFAOYSA-N
XLogP1.48
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.48
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
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 3906998
[1-(Carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 3990865
[1-(Carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate
CID 4841240
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234408
[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
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 24982631

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 5154592) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KMIGOJRGJWYJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-5-21-20(26)22-18(24)15(4)29-19(25)16-8-10-23(11-9-16)30(27,28)17-7-6-13(2)14(3)12-17/h6-7,12,15-16H,5,8-11H2,1-4H3,(H2,21,22,24,26).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 5154592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).