N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide

C13H17Cl2NO2S — CID 111427466

IUPACN-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-2-19-4-3-13(18)16-8-12(17)9-5-10(14)7-11(15)6-9/h5-7,12,17H,2-4,8H2,1H3,(H,16,18)
InChIKeySYPBVQWCINTVJQ-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.29
Rot. Bonds7

About N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide

N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide (PubChem CID 111427466) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
PubChem CID111427466
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC NameN-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-2-19-4-3-13(18)16-8-12(17)9-5-10(14)7-11(15)6-9/h5-7,12,17H,2-4,8H2,1H3,(H,16,18)
InChIKeySYPBVQWCINTVJQ-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide
CID 119792581
3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide
CID 95973650
(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328623
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 112814079
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
CID 111427370
cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065623
N-butan-2-yl-3-(3,5-dichlorophenyl)-3-hydroxypropanamide
CID 111664610
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-methylpiperidine-4-carboxamide
CID 111539033
(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide
CID 95771596
N-[2-(4-chlorophenyl)-2-hydroxyethyl]nonanamide
CID 86076853
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-(2,2,2-trifluoroethyl)urea
CID 111427361

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide?
The IUPAC name of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide (CID 111427466) is N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide.
What is the SMILES notation for N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide?
The canonical SMILES for N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide is CCSCCC(=O)NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide?
The InChIKey is SYPBVQWCINTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-2-19-4-3-13(18)16-8-12(17)9-5-10(14)7-11(15)6-9/h5-7,12,17H,2-4,8H2,1H3,(H,16,18).
What are the key properties of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide?
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide has a molecular weight of 322.26 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide is sourced from PubChem (CID 111427466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).