N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide

C13H17Cl2NO3S — CID 97328856

IUPACN-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide
SMILESCC(=O)NCCCS(=O)(=O)[C@@H](C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3S/c1-9(11-4-5-12(14)13(15)8-11)20(18,19)7-3-6-16-10(2)17/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyKCBLGOXHHUKCHA-VIFPVBQESA-N
MW338.26 g/mol
LogP3.00
Rot. Bonds6

About N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide

N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide (PubChem CID 97328856) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide
PubChem CID97328856
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC NameN-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide
SMILESCC(=O)NCCCS(=O)(=O)[C@@H](C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3S/c1-9(11-4-5-12(14)13(15)8-11)20(18,19)7-3-6-16-10(2)17/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyKCBLGOXHHUKCHA-VIFPVBQESA-N
XLogP3.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3,4-Dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride
CID 71727762
3-[(3-chlorobenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 5068934
(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]ethyl]prop-2-enamide
CID 44563481
2-((Bis(4-chlorophenyl)methyl)thio)-N-propylacetamide
CID 76332748
3-[(4-chlorobenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 4613734
(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfonyl]ethyl]prop-2-enamide
CID 44563482
4-[(3,4-dichlorophenyl)methanesulfinyl]-N,N-dimethylbutanamide
CID 75380064
2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 17225260
2-[(3-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 40167771
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfonyl]acetamide
CID 42961433
N-benzyl-2-[(3,4-dichlorophenyl)methylsulfonyl]-N-methylacetamide
CID 45891763
2-[(3,4-dichlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 45891771

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide?
The IUPAC name of N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide (CID 97328856) is N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide.
What is the SMILES notation for N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide?
The canonical SMILES for N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide is CC(=O)NCCCS(=O)(=O)[C@@H](C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide?
The InChIKey is KCBLGOXHHUKCHA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-9(11-4-5-12(14)13(15)8-11)20(18,19)7-3-6-16-10(2)17/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide?
N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide has a molecular weight of 338.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide is sourced from PubChem (CID 97328856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).