[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C21H22Cl2N2O5S — CID 42979106

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c1-14(20(26)24-19-13-16(22)7-8-18(19)23)30-21(27)15-9-11-25(12-10-15)31(28,29)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,24,26)
InChIKeyRSGOUDOBYNJBMP-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.96
Rot. Bonds6

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 42979106) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID42979106
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c1-14(20(26)24-19-13-16(22)7-8-18(19)23)30-21(27)15-9-11-25(12-10-15)31(28,29)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,24,26)
InChIKeyRSGOUDOBYNJBMP-UHFFFAOYSA-N
XLogP3.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899440
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602577
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464654
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464655
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 46816240

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 42979106) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is RSGOUDOBYNJBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-14(20(26)24-19-13-16(22)7-8-18(19)23)30-21(27)15-9-11-25(12-10-15)31(28,29)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,24,26).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 485.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 42979106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).