N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide

C19H27ClN2O4S — CID 112800421

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
SMILESO=C(CN(CC1CCCO1)C1CCS(=O)(=O)C1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O4S/c20-16-5-3-15(4-6-16)7-9-21-19(23)13-22(12-18-2-1-10-26-18)17-8-11-27(24,25)14-17/h3-6,17-18H,1-2,7-14H2,(H,21,23)
InChIKeyFQZFFRDDJVMZCG-UHFFFAOYSA-N
MW414.96 g/mol
LogP1.67
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 112800421) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
PubChem CID112800421
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
SMILESO=C(CN(CC1CCCO1)C1CCS(=O)(=O)C1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O4S/c20-16-5-3-15(4-6-16)7-9-21-19(23)13-22(12-18-2-1-10-26-18)17-8-11-27(24,25)14-17/h3-6,17-18H,1-2,7-14H2,(H,21,23)
InChIKeyFQZFFRDDJVMZCG-UHFFFAOYSA-N
XLogP1.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109002924
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 164663511
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 164663354
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17392053
2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
CID 60839895
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
N-[2-(3,5-dichlorophenyl)ethyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 52512350
N-[2-(3,5-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51127064
3-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86826801
(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide (CID 112800421) is N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide is O=C(CN(CC1CCCO1)C1CCS(=O)(=O)C1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide?
The InChIKey is FQZFFRDDJVMZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c20-16-5-3-15(4-6-16)7-9-21-19(23)13-22(12-18-2-1-10-26-18)17-8-11-27(24,25)14-17/h3-6,17-18H,1-2,7-14H2,(H,21,23).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 414.96 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 112800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).