N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C19H21Cl3N2O4S — CID 30245413

IUPACN-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCOc1cccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C19H21Cl3N2O4S/c1-28-14-7-3-5-13(9-14)6-4-8-23-19(25)12-24(29(2,26)27)18-11-16(21)15(20)10-17(18)22/h3,5,7,9-11H,4,6,8,12H2,1-2H3,(H,23,25)
InChIKeyNLXQUFXSNCATRV-UHFFFAOYSA-N
MW479.81 g/mol
LogP4.17
Rot. Bonds9

About N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 30245413) has the molecular formula C19H21Cl3N2O4S and a molecular weight of 479.81 g/mol. Its IUPAC name is N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID30245413
Molecular FormulaC19H21Cl3N2O4S
Molecular Weight479.81 g/mol
Exact Mass478.03
IUPAC NameN-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCOc1cccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C19H21Cl3N2O4S/c1-28-14-7-3-5-13(9-14)6-4-8-23-19(25)12-24(29(2,26)27)18-11-16(21)15(20)10-17(18)22/h3,5,7,9-11H,4,6,8,12H2,1-2H3,(H,23,25)
InChIKeyNLXQUFXSNCATRV-UHFFFAOYSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 54.17
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-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245426
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30218429
N-[2-(4-methoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 2229213
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30210281
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30209863
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30246318
N-[(3-propan-2-yloxyphenyl)methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245383
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30220067
N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230411
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 113153832
N-(2-methoxyethyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 3464588
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30228919

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 30245413) is N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is COc1cccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is NLXQUFXSNCATRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N2O4S/c1-28-14-7-3-5-13(9-14)6-4-8-23-19(25)12-24(29(2,26)27)18-11-16(21)15(20)10-17(18)22/h3,5,7,9-11H,4,6,8,12H2,1-2H3,(H,23,25).
What are the key properties of N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 479.81 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30245413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).