2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide

C21H27ClN2O4S — CID 133166075

IUPAC2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-5-19(24(29(4,26)27)18-10-8-17(22)9-11-18)21(25)23-12-13-28-20-14-15(2)6-7-16(20)3/h6-11,14,19H,5,12-13H2,1-4H3,(H,23,25)
InChIKeyXYBVYLICDIPPOB-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.70
Rot. Bonds9

About 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide

2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide (PubChem CID 133166075) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
PubChem CID133166075
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-5-19(24(29(4,26)27)18-10-8-17(22)9-11-18)21(25)23-12-13-28-20-14-15(2)6-7-16(20)3/h6-11,14,19H,5,12-13H2,1-4H3,(H,23,25)
InChIKeyXYBVYLICDIPPOB-UHFFFAOYSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.70
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

(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166143
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99131266
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]propanamide
CID 133166037
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133166033
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide
CID 133165997
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229475
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
2-(4-chlorophenyl)sulfanyl-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166098

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide?
The IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide (CID 133166075) is 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide.
What is the SMILES notation for 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide?
The canonical SMILES for 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide is CCC(C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide?
The InChIKey is XYBVYLICDIPPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-5-19(24(29(4,26)27)18-10-8-17(22)9-11-18)21(25)23-12-13-28-20-14-15(2)6-7-16(20)3/h6-11,14,19H,5,12-13H2,1-4H3,(H,23,25).
What are the key properties of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide?
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide has a molecular weight of 438.98 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide is sourced from PubChem (CID 133166075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).