2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide

C21H26Cl2N2O4S — CID 133165997

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1cccc(C)c1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26Cl2N2O4S/c1-5-19(25(30(4,27)28)16-9-10-17(22)18(23)13-16)21(26)24-11-12-29-20-8-6-7-14(2)15(20)3/h6-10,13,19H,5,11-12H2,1-4H3,(H,24,26)
InChIKeyZHDNUIQWMCYVEI-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.35
Rot. Bonds9

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide (PubChem CID 133165997) has the molecular formula C21H26Cl2N2O4S and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide
PubChem CID133165997
Molecular FormulaC21H26Cl2N2O4S
Molecular Weight473.42 g/mol
Exact Mass472.10
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1cccc(C)c1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26Cl2N2O4S/c1-5-19(25(30(4,27)28)16-9-10-17(22)18(23)13-16)21(26)24-11-12-29-20-8-6-7-14(2)15(20)3/h6-10,13,19H,5,11-12H2,1-4H3,(H,24,26)
InChIKeyZHDNUIQWMCYVEI-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165986
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132667575
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165892
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132668652
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 132667588
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166075
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165900
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132663846
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165258
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220575

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide (CID 133165997) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide is CCC(C(=O)NCCOc1cccc(C)c1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide?
The InChIKey is ZHDNUIQWMCYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4S/c1-5-19(25(30(4,27)28)16-9-10-17(22)18(23)13-16)21(26)24-11-12-29-20-8-6-7-14(2)15(20)3/h6-10,13,19H,5,11-12H2,1-4H3,(H,24,26).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide has a molecular weight of 473.42 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide is sourced from PubChem (CID 133165997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).