2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

C21H28ClN3O6S2 — CID 100798036

IUPAC2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H28ClN3O6S2/c1-4-25(33(29,30)18-10-11-20(31-5-2)19(22)14-18)15-21(26)23-12-13-24-32(27,28)17-8-6-16(3)7-9-17/h6-11,14,24H,4-5,12-13,15H2,1-3H3,(H,23,26)
InChIKeyPGMGEHMXWKPWMR-UHFFFAOYSA-N
MW518.06 g/mol
LogP2.15
Rot. Bonds12

About 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 100798036) has the molecular formula C21H28ClN3O6S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
PubChem CID100798036
Molecular FormulaC21H28ClN3O6S2
Molecular Weight518.06 g/mol
Exact Mass517.11
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H28ClN3O6S2/c1-4-25(33(29,30)18-10-11-20(31-5-2)19(22)14-18)15-21(26)23-12-13-24-32(27,28)17-8-6-16(3)7-9-17/h6-11,14,24H,4-5,12-13,15H2,1-3H3,(H,23,26)
InChIKeyPGMGEHMXWKPWMR-UHFFFAOYSA-N
XLogP2.15
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-prop-2-enylacetamide
CID 45373876
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[(2-chlorophenyl)methyl]acetamide
CID 45373880
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 45373996
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 100798090
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 100798092
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chlorophenyl)acetamide
CID 45373905
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 6461900
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-ethoxyphenyl)acetamide
CID 45373932
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[(2S)-pentan-2-yl]acetamide
CID 9003871
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 9003870
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 45373911
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100796300

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (CID 100798036) is 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is PGMGEHMXWKPWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O6S2/c1-4-25(33(29,30)18-10-11-20(31-5-2)19(22)14-18)15-21(26)23-12-13-24-32(27,28)17-8-6-16(3)7-9-17/h6-11,14,24H,4-5,12-13,15H2,1-3H3,(H,23,26).
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 518.06 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 100798036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).