2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid

C19H22ClNO4S — CID 50895805

IUPAC2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid
SMILESCCc1cccc(CC)c1N(C(C)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4S/c1-4-14-7-6-8-15(5-2)18(14)21(13(3)19(22)23)26(24,25)17-11-9-16(20)10-12-17/h6-13H,4-5H2,1-3H3,(H,22,23)
InChIKeyJWGRPZBKGLQRSP-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.13
Rot. Bonds7

About 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid

2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid (PubChem CID 50895805) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid
PubChem CID50895805
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid
SMILESCCc1cccc(CC)c1N(C(C)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4S/c1-4-14-7-6-8-15(5-2)18(14)21(13(3)19(22)23)26(24,25)17-11-9-16(20)10-12-17/h6-13H,4-5H2,1-3H3,(H,22,23)
InChIKeyJWGRPZBKGLQRSP-UHFFFAOYSA-N
XLogP4.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
CID 50895135
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
CID 50892386
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid (CID 50895805) is 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid is CCc1cccc(CC)c1N(C(C)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid?
The InChIKey is JWGRPZBKGLQRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-4-14-7-6-8-15(5-2)18(14)21(13(3)19(22)23)26(24,25)17-11-9-16(20)10-12-17/h6-13H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid?
2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid has a molecular weight of 395.91 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 2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid is sourced from PubChem (CID 50895805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).