[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C21H28N4O5S — CID 42899440

IUPAC[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C21H28N4O5S/c1-15(2)25-19(9-12-22-25)23-20(26)16(3)30-21(27)17-10-13-24(14-11-17)31(28,29)18-7-5-4-6-8-18/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyDGXUBVUWLBSDKA-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.44
Rot. Bonds7

About [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 42899440) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID42899440
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C21H28N4O5S/c1-15(2)25-19(9-12-22-25)23-20(26)16(3)30-21(27)17-10-13-24(14-11-17)31(28,29)18-7-5-4-6-8-18/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyDGXUBVUWLBSDKA-UHFFFAOYSA-N
XLogP2.44
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42900643
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41153023
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602948
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695903
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602577
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602992

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 42899440) is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccnn1C(C)C.
What is the InChIKey of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is DGXUBVUWLBSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-15(2)25-19(9-12-22-25)23-20(26)16(3)30-21(27)17-10-13-24(14-11-17)31(28,29)18-7-5-4-6-8-18/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 42899440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).