2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide

C19H27ClN2O4S — CID 78826405

IUPAC2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(NCC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C19H27ClN2O4S/c1-14(17-6-2-3-7-18(17)20)21-11-19(23)22(12-16-5-4-9-26-16)15-8-10-27(24,25)13-15/h2-3,6-7,14-16,21H,4-5,8-13H2,1H3
InChIKeyPOHBPFGWIINGDF-UHFFFAOYSA-N
MW414.96 g/mol
LogP2.19
Rot. Bonds7

About 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide

2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 78826405) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID78826405
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Name2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(NCC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C19H27ClN2O4S/c1-14(17-6-2-3-7-18(17)20)21-11-19(23)22(12-16-5-4-9-26-16)15-8-10-27(24,25)13-15/h2-3,6-7,14-16,21H,4-5,8-13H2,1H3
InChIKeyPOHBPFGWIINGDF-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112801120
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648628
N-benzyl-2-[1-(2-chlorophenyl)ethylamino]-N-cyclopropylacetamide
CID 78896142
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
2-[1-(2-chlorophenyl)ethylamino]-N-cyclohexyl-N-methylacetamide
CID 78825273
(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743
2-(4-benzoylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26918260

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 78826405) is 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide is CC(NCC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is POHBPFGWIINGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c1-14(17-6-2-3-7-18(17)20)21-11-19(23)22(12-16-5-4-9-26-16)15-8-10-27(24,25)13-15/h2-3,6-7,14-16,21H,4-5,8-13H2,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 414.96 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 78826405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).