[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C19H26Cl2N2O5S — CID 55422458

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)CNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H26Cl2N2O5S/c1-12(2)11-22-18(24)13(3)28-19(25)14-6-8-23(9-7-14)29(26,27)17-10-15(20)4-5-16(17)21/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,22,24)
InChIKeyBGTRNPAHOCEPED-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.10
Rot. Bonds7

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55422458) has the molecular formula C19H26Cl2N2O5S and a molecular weight of 465.40 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55422458
Molecular FormulaC19H26Cl2N2O5S
Molecular Weight465.40 g/mol
Exact Mass464.09
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)CNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H26Cl2N2O5S/c1-12(2)11-22-18(24)13(3)28-19(25)14-6-8-23(9-7-14)29(26,27)17-10-15(20)4-5-16(17)21/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,22,24)
InChIKeyBGTRNPAHOCEPED-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7953770
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117
1-(2,5-dichlorophenyl)sulfonyl-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 78803662
1-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 3157088
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
1-(2,5-dichlorophenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 3157096
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
1-(2,5-dichlorophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2187606
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609676
1-(2,5-dichlorophenyl)sulfonyl-N-[2-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55721464
[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46622031

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 55422458) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate is CC(C)CNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BGTRNPAHOCEPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5S/c1-12(2)11-22-18(24)13(3)28-19(25)14-6-8-23(9-7-14)29(26,27)17-10-15(20)4-5-16(17)21/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,22,24).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55422458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).