ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate

C26H27ClN2O4S — CID 92825903

IUPACethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN2O4S/c1-2-33-26(30)18-13-15-29(16-14-18)25-22-8-4-6-17-5-3-7-21(23(17)22)24(25)28-34(31,32)20-11-9-19(27)10-12-20/h3-12,18,24-25,28H,2,13-16H2,1H3/t24-,25+/m1/s1
InChIKeyLGIBFFPVWIJAFO-RPBOFIJWSA-N
MW499.03 g/mol
LogP4.84
Rot. Bonds6

About ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate

ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate (PubChem CID 92825903) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate
PubChem CID92825903
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Nameethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN2O4S/c1-2-33-26(30)18-13-15-29(16-14-18)25-22-8-4-6-17-5-3-7-21(23(17)22)24(25)28-34(31,32)20-11-9-19(27)10-12-20/h3-12,18,24-25,28H,2,13-16H2,1H3/t24-,25+/m1/s1
InChIKeyLGIBFFPVWIJAFO-RPBOFIJWSA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-[(1R,2S)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167604
4-chloro-N-[2-(dimethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2898123
ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
CID 4587576
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
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CID 1167102
ethyl 1-[[3-(4-chlorophenyl)cyclobutyl]sulfamoyl]piperidine-4-carboxylate
CID 166223415
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
N-[(1S,2S)-2-morpholin-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 892430
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
ethyl 1-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
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ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate (CID 92825903) is ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate?
The InChIKey is LGIBFFPVWIJAFO-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-2-33-26(30)18-13-15-29(16-14-18)25-22-8-4-6-17-5-3-7-21(23(17)22)24(25)28-34(31,32)20-11-9-19(27)10-12-20/h3-12,18,24-25,28H,2,13-16H2,1H3/t24-,25+/m1/s1.
What are the key properties of ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate?
ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate has a molecular weight of 499.03 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 92825903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).