N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide

C19H21ClN2O3S — CID 108541230

IUPACN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccccc2S)cc(C)c1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-12-9-14(10-13(2)18(12)20)25-11-17(23)21-7-8-22-19(24)15-5-3-4-6-16(15)26/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXMCASTCKAMZDIC-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.17
Rot. Bonds7

About N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide

N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide (PubChem CID 108541230) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
PubChem CID108541230
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccccc2S)cc(C)c1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-12-9-14(10-13(2)18(12)20)25-11-17(23)21-7-8-22-19(24)15-5-3-4-6-16(15)26/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXMCASTCKAMZDIC-UHFFFAOYSA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249
N-[2-[(2-methoxyacetyl)amino]ethyl]-2-sulfanylbenzamide
CID 108542258
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
CID 108538493
4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108539348
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541263
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
CID 108540524
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108541231
N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-2-sulfanylbenzamide
CID 108554700
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083196
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-phenylpropyl)acetamide
CID 133164501
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108541227

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide?
The IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide (CID 108541230) is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide?
The canonical SMILES for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide is Cc1cc(OCC(=O)NCCNC(=O)c2ccccc2S)cc(C)c1Cl.
What is the InChIKey of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide?
The InChIKey is XMCASTCKAMZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-12-9-14(10-13(2)18(12)20)25-11-17(23)21-7-8-22-19(24)15-5-3-4-6-16(15)26/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide?
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide has a molecular weight of 392.91 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 108541230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).