N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide

C25H25Cl3N2O4S — CID 100507748

IUPACN-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C25H25Cl3N2O4S/c1-16-4-9-24(17(2)12-16)34-11-10-29-25(31)19-7-5-18(6-8-19)15-30(35(3,32)33)23-14-21(27)20(26)13-22(23)28/h4-9,12-14H,10-11,15H2,1-3H3,(H,29,31)
InChIKeyLSFAHRMTCXLVGV-UHFFFAOYSA-N
MW555.91 g/mol
LogP6.04
Rot. Bonds9

About N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide

N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 100507748) has the molecular formula C25H25Cl3N2O4S and a molecular weight of 555.91 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
PubChem CID100507748
Molecular FormulaC25H25Cl3N2O4S
Molecular Weight555.91 g/mol
Exact Mass554.06
IUPAC NameN-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C25H25Cl3N2O4S/c1-16-4-9-24(17(2)12-16)34-11-10-29-25(31)19-7-5-18(6-8-19)15-30(35(3,32)33)23-14-21(27)20(26)13-22(23)28/h4-9,12-14H,10-11,15H2,1-3H3,(H,29,31)
InChIKeyLSFAHRMTCXLVGV-UHFFFAOYSA-N
XLogP6.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
CID 100507558
4-[(2,6-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 100506728
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287986
N-(2,5-dimethylphenyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287447
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100500616
N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 53287622
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287290
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-ethoxyphenyl)benzamide
CID 53287885
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53287790
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 28635270

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide (CID 100507748) is N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide is Cc1ccc(OCCNC(=O)c2ccc(CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)cc2)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is LSFAHRMTCXLVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N2O4S/c1-16-4-9-24(17(2)12-16)34-11-10-29-25(31)19-7-5-18(6-8-19)15-30(35(3,32)33)23-14-21(27)20(26)13-22(23)28/h4-9,12-14H,10-11,15H2,1-3H3,(H,29,31).
What are the key properties of N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 555.91 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 100507748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).