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

C24H23Cl3N2O4S — CID 100507558

IUPACN-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccccc1OCCNC(=O)c1ccc(CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C24H23Cl3N2O4S/c1-16-5-3-4-6-23(16)33-12-11-28-24(30)18-9-7-17(8-10-18)15-29(34(2,31)32)22-14-20(26)19(25)13-21(22)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,30)
InChIKeyFUWSKCSUXAXMNC-UHFFFAOYSA-N
MW541.88 g/mol
LogP5.73
Rot. Bonds9

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

N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 100507558) has the molecular formula C24H23Cl3N2O4S and a molecular weight of 541.88 g/mol. Its IUPAC name is N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
PubChem CID100507558
Molecular FormulaC24H23Cl3N2O4S
Molecular Weight541.88 g/mol
Exact Mass540.04
IUPAC NameN-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccccc1OCCNC(=O)c1ccc(CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C24H23Cl3N2O4S/c1-16-5-3-4-6-23(16)33-12-11-28-24(30)18-9-7-17(8-10-18)15-29(34(2,31)32)22-14-20(26)19(25)13-21(22)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,30)
InChIKeyFUWSKCSUXAXMNC-UHFFFAOYSA-N
XLogP5.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.88
LogP ≤ 55.73
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-(2,4-dimethylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
CID 100507748
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-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287191
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 53287155
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100500616
2,4-dichloro-5-fluoro-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 52706556
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
3,4-dichloro-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100933
4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53287397
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 53287919

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide (CID 100507558) is N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide is Cc1ccccc1OCCNC(=O)c1ccc(CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is FUWSKCSUXAXMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N2O4S/c1-16-5-3-4-6-23(16)33-12-11-28-24(30)18-9-7-17(8-10-18)15-29(34(2,31)32)22-14-20(26)19(25)13-21(22)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide?
N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 541.88 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 100507558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).