[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate

C21H22ClNO5S — CID 46694263

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c22-17-10-8-16(9-11-17)14-23-19(24)15-28-20(25)21(12-4-5-13-21)29(26,27)18-6-2-1-3-7-18/h1-3,6-11H,4-5,12-15H2,(H,23,24)
InChIKeyFIWOLOLSBJEBOC-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.29
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate (PubChem CID 46694263) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
PubChem CID46694263
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c22-17-10-8-16(9-11-17)14-23-19(24)15-28-20(25)21(12-4-5-13-21)29(26,27)18-6-2-1-3-7-18/h1-3,6-11H,4-5,12-15H2,(H,23,24)
InChIKeyFIWOLOLSBJEBOC-UHFFFAOYSA-N
XLogP3.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 52542659
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2080167
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455322
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061559
1-(4-chlorophenyl)sulfonyl-N-(3-phenoxypropyl)cyclopentane-1-carboxamide
CID 37393006
1-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 22429126
1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 15997698
[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4781337
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353566
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
1-(4-chlorophenyl)sulfonyl-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 78840798
methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8589552

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate (CID 46694263) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The InChIKey is FIWOLOLSBJEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c22-17-10-8-16(9-11-17)14-23-19(24)15-28-20(25)21(12-4-5-13-21)29(26,27)18-6-2-1-3-7-18/h1-3,6-11H,4-5,12-15H2,(H,23,24).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 46694263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).