2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride

C20H23ClN2O4S — CID 50889358

IUPAC2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(c2ccc(C(C)C)cc2)C(C)C(=O)Cl)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-13(2)16-5-9-18(10-6-16)23(14(3)20(21)25)28(26,27)19-11-7-17(8-12-19)22-15(4)24/h5-14H,1-4H3,(H,22,24)
InChIKeyOVLPEXYIYZNWGO-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.12
Rot. Bonds7

About 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride

2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride (PubChem CID 50889358) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride
PubChem CID50889358
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(c2ccc(C(C)C)cc2)C(C)C(=O)Cl)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-13(2)16-5-9-18(10-6-16)23(14(3)20(21)25)28(26,27)19-11-7-17(8-12-19)22-15(4)24/h5-14H,1-4H3,(H,22,24)
InChIKeyOVLPEXYIYZNWGO-UHFFFAOYSA-N
XLogP4.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
CID 50889175
2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride
CID 50889097
2-(N-(4-acetamidophenyl)sulfonylanilino)propanoic acid
CID 50889074
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
N-[4-[1-(4-propan-2-ylphenyl)ethylsulfamoyl]phenyl]acetamide
CID 22201175
N-[4-[phenyl(1-pyridin-2-ylethyl)sulfamoyl]phenyl]acetamide
CID 3712981
2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride
CID 50894626
2-(4-acetamido-N-acetylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113175968
2-[(4-bromophenyl)sulfonyl-naphthalen-2-ylamino]propanoyl chloride
CID 50893823
N-[4-[(4-methoxyphenyl)-[(1R)-1-(3-methylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 93207362

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride?
The IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride (CID 50889358) is 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride is CC(=O)Nc1ccc(S(=O)(=O)N(c2ccc(C(C)C)cc2)C(C)C(=O)Cl)cc1.
What is the InChIKey of 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride?
The InChIKey is OVLPEXYIYZNWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-13(2)16-5-9-18(10-6-16)23(14(3)20(21)25)28(26,27)19-11-7-17(8-12-19)22-15(4)24/h5-14H,1-4H3,(H,22,24).
What are the key properties of 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride?
2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride has a molecular weight of 422.93 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride is sourced from PubChem (CID 50889358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).