ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate

C19H26Cl2N2O5S — CID 55985189

IUPACethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)C(C)C
InChIInChI=1S/C19H26Cl2N2O5S/c1-4-28-18(24)12-23(13(2)3)19(25)14-7-9-22(10-8-14)29(26,27)17-11-15(20)5-6-16(17)21/h5-6,11,13-14H,4,7-10,12H2,1-3H3
InChIKeyFNEOUMXPSFYHFM-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.19
Rot. Bonds7

About ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate

ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate (PubChem CID 55985189) has the molecular formula C19H26Cl2N2O5S and a molecular weight of 465.40 g/mol. Its IUPAC name is ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate
PubChem CID55985189
Molecular FormulaC19H26Cl2N2O5S
Molecular Weight465.40 g/mol
Exact Mass464.09
IUPAC Nameethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)C(C)C
InChIInChI=1S/C19H26Cl2N2O5S/c1-4-28-18(24)12-23(13(2)3)19(25)14-7-9-22(10-8-14)29(26,27)17-11-15(20)5-6-16(17)21/h5-6,11,13-14H,4,7-10,12H2,1-3H3
InChIKeyFNEOUMXPSFYHFM-UHFFFAOYSA-N
XLogP3.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate (CID 55985189) is ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)C(C)C.
What is the InChIKey of ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate?
The InChIKey is FNEOUMXPSFYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5S/c1-4-28-18(24)12-23(13(2)3)19(25)14-7-9-22(10-8-14)29(26,27)17-11-15(20)5-6-16(17)21/h5-6,11,13-14H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate?
ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate has a molecular weight of 465.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 55985189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).