2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide

C15H17Cl2NO3S — CID 67004987

IUPAC2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide
SMILESCC#CC(C)(C)NC(=O)C(Oc1cc(Cl)cc(Cl)c1)S(C)=O
InChIInChI=1S/C15H17Cl2NO3S/c1-5-6-15(2,3)18-13(19)14(22(4)20)21-12-8-10(16)7-11(17)9-12/h7-9,14H,1-4H3,(H,18,19)
InChIKeyCFPQNDNXTDNXOQ-UHFFFAOYSA-N
MW362.28 g/mol
LogP2.99
Rot. Bonds5

About 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide

2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide (PubChem CID 67004987) has the molecular formula C15H17Cl2NO3S and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide
PubChem CID67004987
Molecular FormulaC15H17Cl2NO3S
Molecular Weight362.28 g/mol
Exact Mass361.03
IUPAC Name2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide
SMILESCC#CC(C)(C)NC(=O)C(Oc1cc(Cl)cc(Cl)c1)S(C)=O
InChIInChI=1S/C15H17Cl2NO3S/c1-5-6-15(2,3)18-13(19)14(22(4)20)21-12-8-10(16)7-11(17)9-12/h7-9,14H,1-4H3,(H,18,19)
InChIKeyCFPQNDNXTDNXOQ-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide
CID 173117126
(E)-4-[2-(3,5-dichlorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117843
2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 67004559
(3,5-dichlorophenyl) N-tert-butylcarbamate
CID 174575887
N-(2-aminoethyl)-2-(3,5-dichlorophenoxy)propanamide
CID 119385080
(2S)-2-(3,5-dichlorophenoxy)-N-methoxypropanamide
CID 95293041
2-[(5-chloro-3-pyridinyl)oxy]-N-(2-methylhept-3-yn-2-yl)butanamide
CID 21078391
3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249555
N-(2-aminoethyl)-2-(3,5-dichlorophenoxy)propanamide;hydrochloride
CID 119385079
2-(3,5-dichlorophenoxy)propanoyl chloride
CID 82042078
(2S)-N-carbamoyl-2-(3,5-dichlorophenoxy)propanamide
CID 7848484
N-(1-amino-2-methylpropan-2-yl)-2-(3-chlorophenoxy)propanamide
CID 63193676

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide?
The IUPAC name of 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide (CID 67004987) is 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide is CC#CC(C)(C)NC(=O)C(Oc1cc(Cl)cc(Cl)c1)S(C)=O.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide?
The InChIKey is CFPQNDNXTDNXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3S/c1-5-6-15(2,3)18-13(19)14(22(4)20)21-12-8-10(16)7-11(17)9-12/h7-9,14H,1-4H3,(H,18,19).
What are the key properties of 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide?
2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide has a molecular weight of 362.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide is sourced from PubChem (CID 67004987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).