2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid

C26H27ClN2O5S — CID 68549427

IUPAC2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
SMILESCCc1cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)ccc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C26H27ClN2O5S/c1-5-18-13-20(9-10-22(18)25(30)28-17(4)26(31)32)19-7-6-8-21(14-19)29-35(33,34)24-12-15(2)23(27)11-16(24)3/h6-14,17,29H,5H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyLQMFGUGIDHBUDX-UHFFFAOYSA-N
MW515.03 g/mol
LogP5.19
Rot. Bonds8

About 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid (PubChem CID 68549427) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
PubChem CID68549427
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
SMILESCCc1cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)ccc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C26H27ClN2O5S/c1-5-18-13-20(9-10-22(18)25(30)28-17(4)26(31)32)19-7-6-8-21(14-19)29-35(33,34)24-12-15(2)23(27)11-16(24)3/h6-14,17,29H,5H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyLQMFGUGIDHBUDX-UHFFFAOYSA-N
XLogP5.19
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
CID 59174264
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 68545881
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 68546581
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
CID 59174237
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
CID 59174218
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)benzamide
CID 59174190
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
CID 46701277
ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
CID 68547399
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
CID 143638899
ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
CID 59174234
tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 59174212

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid (CID 68549427) is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid is CCc1cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)ccc1C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid?
The InChIKey is LQMFGUGIDHBUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-5-18-13-20(9-10-22(18)25(30)28-17(4)26(31)32)19-7-6-8-21(14-19)29-35(33,34)24-12-15(2)23(27)11-16(24)3/h6-14,17,29H,5H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid?
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid has a molecular weight of 515.03 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 68549427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).