N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C19H21Cl3N2O5S — CID 30387865

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H21Cl3N2O5S/c1-11(12-5-6-17(28-2)18(7-12)29-3)23-19(25)10-24(30(4,26)27)16-9-14(21)13(20)8-15(16)22/h5-9,11H,10H2,1-4H3,(H,23,25)/t11-/m1/s1
InChIKeyFNIIEPTVWXTMJM-LLVKDONJSA-N
MW495.81 g/mol
LogP4.31
Rot. Bonds8

About N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 30387865) has the molecular formula C19H21Cl3N2O5S and a molecular weight of 495.81 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID30387865
Molecular FormulaC19H21Cl3N2O5S
Molecular Weight495.81 g/mol
Exact Mass494.02
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H21Cl3N2O5S/c1-11(12-5-6-17(28-2)18(7-12)29-3)23-19(25)10-24(30(4,26)27)16-9-14(21)13(20)8-15(16)22/h5-9,11H,10H2,1-4H3,(H,23,25)/t11-/m1/s1
InChIKeyFNIIEPTVWXTMJM-LLVKDONJSA-N
XLogP4.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94019199
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 43904621
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28635578
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 30388896
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 92674141
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 99959520
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43916316
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 28573775
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28547319
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92681167

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 30387865) is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is FNIIEPTVWXTMJM-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21Cl3N2O5S/c1-11(12-5-6-17(28-2)18(7-12)29-3)23-19(25)10-24(30(4,26)27)16-9-14(21)13(20)8-15(16)22/h5-9,11H,10H2,1-4H3,(H,23,25)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 495.81 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30387865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).