3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid

C18H20ClNO4S — CID 50893629

IUPAC3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO4S/c1-13(2)16-5-3-4-6-17(16)20(12-11-18(21)22)25(23,24)15-9-7-14(19)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyIOQMNRCXSGJAED-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.13
Rot. Bonds7

About 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid

3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid (PubChem CID 50893629) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
PubChem CID50893629
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO4S/c1-13(2)16-5-3-4-6-17(16)20(12-11-18(21)22)25(23,24)15-9-7-14(19)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyIOQMNRCXSGJAED-UHFFFAOYSA-N
XLogP4.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
2-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)acetamide
CID 50893600
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893671
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid (CID 50893629) is 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid is CC(C)c1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
The InChIKey is IOQMNRCXSGJAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-13(2)16-5-3-4-6-17(16)20(12-11-18(21)22)25(23,24)15-9-7-14(19)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid has a molecular weight of 381.88 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 50893629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).