N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide

C14H21ClN2O3S — CID 88621676

IUPACN-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
SMILESCc1ccc(Cl)c(OCC(O)CNCCNC(=O)CS)c1
InChIInChI=1S/C14H21ClN2O3S/c1-10-2-3-12(15)13(6-10)20-8-11(18)7-16-4-5-17-14(19)9-21/h2-3,6,11,16,18,21H,4-5,7-9H2,1H3,(H,17,19)
InChIKeyPMHYZSSQPKAGMQ-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.02
Rot. Bonds9

About N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide

N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide (PubChem CID 88621676) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
PubChem CID88621676
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC NameN-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
SMILESCc1ccc(Cl)c(OCC(O)CNCCNC(=O)CS)c1
InChIInChI=1S/C14H21ClN2O3S/c1-10-2-3-12(15)13(6-10)20-8-11(18)7-16-4-5-17-14(19)9-21/h2-3,6,11,16,18,21H,4-5,7-9H2,1H3,(H,17,19)
InChIKeyPMHYZSSQPKAGMQ-UHFFFAOYSA-N
XLogP1.02
TPSA70.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
CID 19853047
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83121783
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909766
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909776
2-(2-chloro-5-methylphenoxy)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103771426
2-(2-chloro-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 60623551
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
methyl 2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60649077
3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10741960
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide (CID 88621676) is N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide is Cc1ccc(Cl)c(OCC(O)CNCCNC(=O)CS)c1.
What is the InChIKey of N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide?
The InChIKey is PMHYZSSQPKAGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-10-2-3-12(15)13(6-10)20-8-11(18)7-16-4-5-17-14(19)9-21/h2-3,6,11,16,18,21H,4-5,7-9H2,1H3,(H,17,19).
What are the key properties of N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide?
N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide has a molecular weight of 332.85 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 88621676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).