N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide

C15H21Cl2N3O3S2 — CID 142627828

IUPACN-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide
SMILESCCCC(NS(C)(=O)=O)C(=S)NCC(=NOC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O3S2/c1-4-5-13(20-25(3,21)22)15(24)18-9-14(19-23-2)11-7-6-10(16)8-12(11)17/h6-8,13,20H,4-5,9H2,1-3H3,(H,18,24)
InChIKeyAELNZUXVXBLSCT-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.98
Rot. Bonds9

About N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide

N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide (PubChem CID 142627828) has the molecular formula C15H21Cl2N3O3S2 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide
PubChem CID142627828
Molecular FormulaC15H21Cl2N3O3S2
Molecular Weight426.39 g/mol
Exact Mass425.04
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide
SMILESCCCC(NS(C)(=O)=O)C(=S)NCC(=NOC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O3S2/c1-4-5-13(20-25(3,21)22)15(24)18-9-14(19-23-2)11-7-6-10(16)8-12(11)17/h6-8,13,20H,4-5,9H2,1-3H3,(H,18,24)
InChIKeyAELNZUXVXBLSCT-UHFFFAOYSA-N
XLogP2.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)-4-methylpentanamide
CID 142627826
N-[2-(2,4-dichlorophenyl)-2-oxoethyl]-2-(methanesulfonamido)-3-phenylpropanamide
CID 142628080
2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide
CID 142637549
(NZ)-N-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]hydroxylamine
CID 172562930
methyl 5-chloro-2-(2-methylpentanoyl)benzoate
CID 146010479
2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one
CID 102549915
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
N-[1-(2,4-dichlorophenyl)pentylideneamino]acetamide
CID 88673856
2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid
CID 88843036
methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate
CID 54455700
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
2-chloro-1-(2,4-dichlorophenyl)-2-methylsulfonylpropan-1-one
CID 102549756

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide (CID 142627828) is N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide is CCCC(NS(C)(=O)=O)C(=S)NCC(=NOC)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide?
The InChIKey is AELNZUXVXBLSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O3S2/c1-4-5-13(20-25(3,21)22)15(24)18-9-14(19-23-2)11-7-6-10(16)8-12(11)17/h6-8,13,20H,4-5,9H2,1-3H3,(H,18,24).
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide?
N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide has a molecular weight of 426.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide is sourced from PubChem (CID 142627828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).