methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

C18H18Cl2N2O5S — CID 45371987

IUPACmethyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O5S/c1-3-22(28(25,26)16-10-12(19)8-9-14(16)20)11-17(23)21-15-7-5-4-6-13(15)18(24)27-2/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeyNFOJBXHNTCPUDS-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.43
Rot. Bonds7

About methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (PubChem CID 45371987) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
PubChem CID45371987
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Namemethyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O5S/c1-3-22(28(25,26)16-10-12(19)8-9-14(16)20)11-17(23)21-15-7-5-4-6-13(15)18(24)27-2/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeyNFOJBXHNTCPUDS-UHFFFAOYSA-N
XLogP3.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2235771
2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 45372185
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-(2-methoxyphenyl)acetamide
CID 1334485
N-tert-butyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 2506680
N-(3-bromophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 45371979
methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126061698
2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N-(2-phenylethyl)acetamide
CID 45371966
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-(2-methylphenyl)acetamide
CID 16583536
N-[(2S)-butan-2-yl]-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 92517954
N-butyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 4233254
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-(2,3-dimethylphenyl)acetamide
CID 2290702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (CID 45371987) is methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The InChIKey is NFOJBXHNTCPUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-3-22(28(25,26)16-10-12(19)8-9-14(16)20)11-17(23)21-15-7-5-4-6-13(15)18(24)27-2/h4-10H,3,11H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate has a molecular weight of 445.32 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is sourced from PubChem (CID 45371987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).