N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide

C14H19Cl2N3O4S — CID 164663413

IUPACN-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide
SMILESO=C(CNCCNC1CS(=O)(=O)CC1O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2N3O4S/c15-9-1-2-10(16)11(5-9)19-14(21)6-17-3-4-18-12-7-24(22,23)8-13(12)20/h1-2,5,12-13,17-18,20H,3-4,6-8H2,(H,19,21)
InChIKeyWLHQJOSKOYEQFS-UHFFFAOYSA-N
MW396.30 g/mol
LogP0.27
Rot. Bonds7

About N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide

N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide (PubChem CID 164663413) has the molecular formula C14H19Cl2N3O4S and a molecular weight of 396.30 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide
PubChem CID164663413
Molecular FormulaC14H19Cl2N3O4S
Molecular Weight396.30 g/mol
Exact Mass395.05
IUPAC NameN-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide
SMILESO=C(CNCCNC1CS(=O)(=O)CC1O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2N3O4S/c15-9-1-2-10(16)11(5-9)19-14(21)6-17-3-4-18-12-7-24(22,23)8-13(12)20/h1-2,5,12-13,17-18,20H,3-4,6-8H2,(H,19,21)
InChIKeyWLHQJOSKOYEQFS-UHFFFAOYSA-N
XLogP0.27
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(2,4-dichloroanilino)-1,1-dioxothiolan-3-ol
CID 129365592
2-cyclopentyl-N-(2,5-dichlorophenyl)acetamide
CID 7733768
N-(2,5-dichlorophenyl)-2-(2-methylpropylamino)acetamide
CID 108993299
N-(2,5-dichlorophenyl)-2-(oxetan-3-yl)acetamide
CID 110476456
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115521
4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 62913766
N-(2,5-dichlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6465282
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556
N-(2,5-dichlorophenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)acetamide
CID 63770142
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929
3-(cyclopentylamino)-N-(2,5-dichlorophenyl)propanamide
CID 109013761
N-(2,5-dichlorophenyl)-2-pyrrol-1-ylacetamide
CID 110688644

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide (CID 164663413) is N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide is O=C(CNCCNC1CS(=O)(=O)CC1O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide?
The InChIKey is WLHQJOSKOYEQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O4S/c15-9-1-2-10(16)11(5-9)19-14(21)6-17-3-4-18-12-7-24(22,23)8-13(12)20/h1-2,5,12-13,17-18,20H,3-4,6-8H2,(H,19,21).
What are the key properties of N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide?
N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide has a molecular weight of 396.30 g/mol, XLogP of 0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide is sourced from PubChem (CID 164663413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).