N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine

C14H19Cl2NO2S — CID 134158264

IUPACN-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine
SMILESCC(NCc1cc(Cl)cc(Cl)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19Cl2NO2S/c1-10(12-2-4-20(18,19)5-3-12)17-9-11-6-13(15)8-14(16)7-11/h6-8,10,12,17H,2-5,9H2,1H3
InChIKeyBWRNNKPOPNNSGK-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.30
Rot. Bonds4

About N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine

N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine (PubChem CID 134158264) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine
PubChem CID134158264
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine
SMILESCC(NCc1cc(Cl)cc(Cl)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19Cl2NO2S/c1-10(12-2-4-20(18,19)5-3-12)17-9-11-6-13(15)8-14(16)7-11/h6-8,10,12,17H,2-5,9H2,1H3
InChIKeyBWRNNKPOPNNSGK-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 72200945
1-(3-chlorophenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 84598722
1-(3-chlorophenyl)-N-[2-(4-chlorophenyl)sulfonylethyl]ethanamine
CID 16321759
(4aS*,7aR*)-1-(3,5-dichlorobenzyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70767553
N-[1-(4-chlorophenyl)ethyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 75427998
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
3,5-Bis(4-chlorophenyl)-1,4-thiazinane 1,1-dioxide
CID 15509376
N-[1-(3-chlorophenyl)propyl]-3-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72129324
N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine
CID 86782215
(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 99702441
N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
CID 99781128
(2S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-1,1-dioxothiolan-3-amine
CID 137976848

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine (CID 134158264) is N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine is CC(NCc1cc(Cl)cc(Cl)c1)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine?
The InChIKey is BWRNNKPOPNNSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-10(12-2-4-20(18,19)5-3-12)17-9-11-6-13(15)8-14(16)7-11/h6-8,10,12,17H,2-5,9H2,1H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine?
N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine has a molecular weight of 336.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine is sourced from PubChem (CID 134158264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).