2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide

C13H17Cl2NO2S — CID 111433355

IUPAC2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
SMILESCC(O)CCNC(=O)C(C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-8(17)5-6-16-13(18)9(2)19-12-7-10(14)3-4-11(12)15/h3-4,7-9,17H,5-6H2,1-2H3,(H,16,18)
InChIKeyVTIUPPDZOXRBNB-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.36
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide

2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide (PubChem CID 111433355) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
PubChem CID111433355
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
SMILESCC(O)CCNC(=O)C(C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-8(17)5-6-16-13(18)9(2)19-12-7-10(14)3-4-11(12)15/h3-4,7-9,17H,5-6H2,1-2H3,(H,16,18)
InChIKeyVTIUPPDZOXRBNB-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
2-(2,5-dichlorophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120830416
(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 8736537
N-[2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]ethyl]-2-fluorobenzamide
CID 55974574
2-(2,5-dichlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 47051274
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7870521
2-(2,5-dichlorophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119447334
2-(2,5-dichlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)propanamide
CID 47061387
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8736586
2-(2,5-dichlorophenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512562
2-(4-chlorophenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
CID 107299870
2-(2,5-dichlorophenyl)sulfanylpentan-3-one
CID 60975325

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide (CID 111433355) is 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide is CC(O)CCNC(=O)C(C)Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide?
The InChIKey is VTIUPPDZOXRBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-8(17)5-6-16-13(18)9(2)19-12-7-10(14)3-4-11(12)15/h3-4,7-9,17H,5-6H2,1-2H3,(H,16,18).
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide?
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide has a molecular weight of 322.26 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide is sourced from PubChem (CID 111433355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).