N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide

C12H17Cl5N2O2S — CID 143714220

IUPACN-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide
SMILESCCCOC(C)C(=O)Nc1ccc(S(Cl)(Cl)(Cl)(Cl)Cl)c(N)c1
InChIInChI=1S/C12H17Cl5N2O2S/c1-3-6-21-8(2)12(20)19-9-4-5-11(10(18)7-9)22(13,14,15,16)17/h4-5,7-8H,3,6,18H2,1-2H3,(H,19,20)
InChIKeyDQYDIRJESHXECL-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.03
Rot. Bonds6

About N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide

N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide (PubChem CID 143714220) has the molecular formula C12H17Cl5N2O2S and a molecular weight of 430.61 g/mol. Its IUPAC name is N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide.

Molecular Properties

Compound NameN-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide
PubChem CID143714220
Molecular FormulaC12H17Cl5N2O2S
Molecular Weight430.61 g/mol
Exact Mass427.95
IUPAC NameN-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide
SMILESCCCOC(C)C(=O)Nc1ccc(S(Cl)(Cl)(Cl)(Cl)Cl)c(N)c1
InChIInChI=1S/C12H17Cl5N2O2S/c1-3-6-21-8(2)12(20)19-9-4-5-11(10(18)7-9)22(13,14,15,16)17/h4-5,7-8H,3,6,18H2,1-2H3,(H,19,20)
InChIKeyDQYDIRJESHXECL-UHFFFAOYSA-N
XLogP6.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560272
N-(3-aminophenyl)-2-ethoxypropanamide
CID 16782214
N-(5-amino-2-fluorophenyl)-2-propoxypropanamide
CID 43247874
N-(3-amino-4-fluorophenyl)-2-methoxypropanamide
CID 16793944
N-(3-amino-4-ethylphenyl)-2-methylpentanamide
CID 43550225
2-[2-(2-aminophenyl)ethoxy]-N-phenylpropanamide
CID 102902653
N-(3-aminophenyl)-2-(3,3,3-trifluoropropoxy)propanamide
CID 82954605
N-(2-amino-5-chlorophenyl)-2-pentoxypropanamide
CID 43274945
N-(3-amino-4-chlorophenyl)-2-(4-fluorophenoxy)propanamide
CID 43081016
N-(4-amino-2-chlorophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686885
N-(3-amino-4-methoxyphenyl)-2-methylbutanamide
CID 43599878
N-(4-aminophenyl)-2-(2-phenylethoxy)propanamide
CID 43127256

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide?
The IUPAC name of N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide (CID 143714220) is N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide.
What is the SMILES notation for N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide?
The canonical SMILES for N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide is CCCOC(C)C(=O)Nc1ccc(S(Cl)(Cl)(Cl)(Cl)Cl)c(N)c1.
What is the InChIKey of N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide?
The InChIKey is DQYDIRJESHXECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl5N2O2S/c1-3-6-21-8(2)12(20)19-9-4-5-11(10(18)7-9)22(13,14,15,16)17/h4-5,7-8H,3,6,18H2,1-2H3,(H,19,20).
What are the key properties of N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide?
N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide has a molecular weight of 430.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(pentachloro-λ6-sulfanyl)phenyl]-2-propoxypropanamide is sourced from PubChem (CID 143714220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).