2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride

C18H20ClNO4S — CID 50893461

IUPAC2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
SMILESCCOc1ccccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20ClNO4S/c1-4-24-17-8-6-5-7-16(17)20(14(3)18(19)21)25(22,23)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3
InChIKeyROLIMLWHRZQQMO-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.74
Rot. Bonds7

About 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride

2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride (PubChem CID 50893461) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
PubChem CID50893461
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
SMILESCCOc1ccccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20ClNO4S/c1-4-24-17-8-6-5-7-16(17)20(14(3)18(19)21)25(22,23)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3
InChIKeyROLIMLWHRZQQMO-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2,5-dichlorophenyl)sulfonyl-2-ethoxyanilino)propanoyl chloride
CID 50893382
2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)propanoyl chloride
CID 50891492
N-butan-2-yl-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3139202
N-(2-ethoxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 35767256
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 30306723
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1210636
N-(2,6-dimethylphenyl)-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1095191
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43894310
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(4-methylphenyl)acetamide
CID 1364387
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
ethyl 2-[N-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)anilino]propanoate
CID 71565239

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The IUPAC name of 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride (CID 50893461) is 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride.
What is the SMILES notation for 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The canonical SMILES for 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride is CCOc1ccccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The InChIKey is ROLIMLWHRZQQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-4-24-17-8-6-5-7-16(17)20(14(3)18(19)21)25(22,23)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3.
What are the key properties of 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride has a molecular weight of 381.88 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride is sourced from PubChem (CID 50893461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).