methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate

C21H28N2O6S — CID 55561235

IUPACmethyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)CCCC1
InChIInChI=1S/C21H28N2O6S/c1-15(24)17-6-5-7-18(14-17)30(27,28)23-12-8-16(9-13-23)19(25)22-21(20(26)29-2)10-3-4-11-21/h5-7,14,16H,3-4,8-13H2,1-2H3,(H,22,25)
InChIKeyFWGCNJIOIMSBHH-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.89
Rot. Bonds6

About methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate

methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate (PubChem CID 55561235) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
PubChem CID55561235
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Namemethyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)CCCC1
InChIInChI=1S/C21H28N2O6S/c1-15(24)17-6-5-7-18(14-17)30(27,28)23-12-8-16(9-13-23)19(25)22-21(20(26)29-2)10-3-4-11-21/h5-7,14,16H,3-4,8-13H2,1-2H3,(H,22,25)
InChIKeyFWGCNJIOIMSBHH-UHFFFAOYSA-N
XLogP1.89
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 30373135
1-(3-acetylphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 8714129
1-(3-acetylphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9404010
1-(3-acetylphenyl)sulfonyl-N-benzhydrylpiperidine-4-carboxamide
CID 26735300
1-(3-acetylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)piperidine-4-carboxamide
CID 9091183
1-(3-acetylphenyl)sulfonyl-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 26115202
1-[(3-piperidin-1-ylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 17418883
1-(3-acetylphenyl)sulfonyl-N-[3-(hydroxymethyl)phenyl]piperidine-4-carboxamide
CID 9299938
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 9487220
[(3S)-2-oxooxolan-3-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 7891737
1-(3-acetylphenyl)sulfonyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 9087756
1-(3-acetylphenyl)sulfonyl-N-[2-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 39730733

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate (CID 55561235) is methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)CCCC1.
What is the InChIKey of methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate?
The InChIKey is FWGCNJIOIMSBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-15(24)17-6-5-7-18(14-17)30(27,28)23-12-8-16(9-13-23)19(25)22-21(20(26)29-2)10-3-4-11-21/h5-7,14,16H,3-4,8-13H2,1-2H3,(H,22,25).
What are the key properties of methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 55561235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).