2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

C14H21NO4S — CID 79682657

IUPAC2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCC(O)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-19-13-4-2-11(3-5-13)6-7-15-14(18)10-20-9-12(17)8-16/h2-5,12,16-17H,6-10H2,1H3,(H,15,18)
InChIKeyNBBQBCVVYKAIBP-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.44
Rot. Bonds9

About 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 79682657) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID79682657
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCC(O)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-19-13-4-2-11(3-5-13)6-7-15-14(18)10-20-9-12(17)8-16/h2-5,12,16-17H,6-10H2,1H3,(H,15,18)
InChIKeyNBBQBCVVYKAIBP-UHFFFAOYSA-N
XLogP0.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-2-methylpropyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66226351
2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66233283
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
2-(4-hydroxybutan-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66138384
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2097238
N-(2,3-dihydroxypropyl)-2-(4-methoxyphenyl)acetamide
CID 66177096
2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883642
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 31482762
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40969765
N-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279569

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 79682657) is 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSCC(O)CO)cc1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is NBBQBCVVYKAIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-19-13-4-2-11(3-5-13)6-7-15-14(18)10-20-9-12(17)8-16/h2-5,12,16-17H,6-10H2,1H3,(H,15,18).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 299.39 g/mol, XLogP of 0.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 79682657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).