N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide

C14H17Cl2NO3S — CID 55394808

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(NC(=O)CC1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3S/c1-9(11-2-3-12(15)13(16)7-11)17-14(18)6-10-4-5-21(19,20)8-10/h2-3,7,9-10H,4-6,8H2,1H3,(H,17,18)
InChIKeyHPYOYGVNERHOOF-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.00
Rot. Bonds4

About N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide

N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 55394808) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID55394808
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(NC(=O)CC1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3S/c1-9(11-2-3-12(15)13(16)7-11)17-14(18)6-10-4-5-21(19,20)8-10/h2-3,7,9-10H,4-6,8H2,1H3,(H,17,18)
InChIKeyHPYOYGVNERHOOF-UHFFFAOYSA-N
XLogP3.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119686006
2-(1,1-dioxothiolan-3-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55611684
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9369701
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736461
2-[[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772386
2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide
CID 78813624
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide (CID 55394808) is N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide is CC(NC(=O)CC1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is HPYOYGVNERHOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-9(11-2-3-12(15)13(16)7-11)17-14(18)6-10-4-5-21(19,20)8-10/h2-3,7,9-10H,4-6,8H2,1H3,(H,17,18).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 350.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 55394808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).