N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C19H21Cl3N2O4S — CID 92674141

IUPACN-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21Cl3N2O4S/c1-4-28-14-7-5-13(6-8-14)12(2)23-19(25)11-24(29(3,26)27)18-10-16(21)15(20)9-17(18)22/h5-10,12H,4,11H2,1-3H3,(H,23,25)/t12-/m1/s1
InChIKeyXXBBCKCNILRBCC-GFCCVEGCSA-N
MW479.81 g/mol
LogP4.69
Rot. Bonds8

About N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 92674141) has the molecular formula C19H21Cl3N2O4S and a molecular weight of 479.81 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID92674141
Molecular FormulaC19H21Cl3N2O4S
Molecular Weight479.81 g/mol
Exact Mass478.03
IUPAC NameN-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21Cl3N2O4S/c1-4-28-14-7-5-13(6-8-14)12(2)23-19(25)11-24(29(3,26)27)18-10-16(21)15(20)9-17(18)22/h5-10,12H,4,11H2,1-3H3,(H,23,25)/t12-/m1/s1
InChIKeyXXBBCKCNILRBCC-GFCCVEGCSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 99950083
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631647
N-[1-(4-ethoxyphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 43876040
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 93487961
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 46770349
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30387865
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43875485
N-[1-(4-ethoxyphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 43875579
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 99955621
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 94019110
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 28632113
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 92680814

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 92674141) is N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is XXBBCKCNILRBCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21Cl3N2O4S/c1-4-28-14-7-5-13(6-8-14)12(2)23-19(25)11-24(29(3,26)27)18-10-16(21)15(20)9-17(18)22/h5-10,12H,4,11H2,1-3H3,(H,23,25)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 479.81 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 92674141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).