4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide

C26H28Cl2N2O4S — CID 100500616

IUPAC4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide
SMILESCCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H28Cl2N2O4S/c1-3-4-19-7-12-23(13-8-19)34-16-15-29-26(31)21-9-5-20(6-10-21)18-30(35(2,32)33)22-11-14-24(27)25(28)17-22/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,29,31)
InChIKeyJWVMQHYAZLGPIW-UHFFFAOYSA-N
MW535.49 g/mol
LogP5.72
Rot. Bonds11

About 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide

4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide (PubChem CID 100500616) has the molecular formula C26H28Cl2N2O4S and a molecular weight of 535.49 g/mol. Its IUPAC name is 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide
PubChem CID100500616
Molecular FormulaC26H28Cl2N2O4S
Molecular Weight535.49 g/mol
Exact Mass534.11
IUPAC Name4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide
SMILESCCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H28Cl2N2O4S/c1-3-4-19-7-12-23(13-8-19)34-16-15-29-26(31)21-9-5-20(6-10-21)18-30(35(2,32)33)22-11-14-24(27)25(28)17-22/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,29,31)
InChIKeyJWVMQHYAZLGPIW-UHFFFAOYSA-N
XLogP5.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.72
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

4-[(N-methylsulfonyl-4-propan-2-yloxyanilino)methyl]-N-(2-phenoxyethyl)benzamide
CID 100502166
4-[(2,6-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 100506728
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 100500514
3-chloro-4-methoxy-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100563948
N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
CID 100507558
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 133229314
4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 28589608
N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide
CID 100503035
2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methoxyethyl)acetamide
CID 30129724
N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
CID 100507748
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide
CID 100500590
N-[(4-chlorophenyl)methyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1107896

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide?
The IUPAC name of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide (CID 100500616) is 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide.
What is the SMILES notation for 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide?
The canonical SMILES for 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide is CCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide?
The InChIKey is JWVMQHYAZLGPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4S/c1-3-4-19-7-12-23(13-8-19)34-16-15-29-26(31)21-9-5-20(6-10-21)18-30(35(2,32)33)22-11-14-24(27)25(28)17-22/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,29,31).
What are the key properties of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide?
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide has a molecular weight of 535.49 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide is sourced from PubChem (CID 100500616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).