3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid

C25H24ClNO7S2 — CID 19962400

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1
InChIInChI=1S/C25H24ClNO7S2/c1-35(31,32)22-7-3-19(4-8-22)25(30)20-15-17(2-11-24(28)29)14-18(16-20)12-13-27-36(33,34)23-9-5-21(26)6-10-23/h3-10,14-16,27H,2,11-13H2,1H3,(H,28,29)
InChIKeyAPRAJNSBABMOIP-UHFFFAOYSA-N
MW550.05 g/mol
LogP3.51
Rot. Bonds11

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid (PubChem CID 19962400) has the molecular formula C25H24ClNO7S2 and a molecular weight of 550.05 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid
PubChem CID19962400
Molecular FormulaC25H24ClNO7S2
Molecular Weight550.05 g/mol
Exact Mass549.07
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1
InChIInChI=1S/C25H24ClNO7S2/c1-35(31,32)22-7-3-19(4-8-22)25(30)20-15-17(2-11-24(28)29)14-18(16-20)12-13-27-36(33,34)23-9-5-21(26)6-10-23/h3-10,14-16,27H,2,11-13H2,1H3,(H,28,29)
InChIKeyAPRAJNSBABMOIP-UHFFFAOYSA-N
XLogP3.51
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.05
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid
CID 11295930
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid
CID 88510745
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
3-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-hydroxyethyl]phenyl]propanoic acid
CID 14536999
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoate
CID 10696676
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)benzenesulfonamide
CID 61380567
2-[4-[2-[(4-acetylphenyl)sulfonylamino]ethyl]phenyl]acetic acid
CID 12945846

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid (CID 19962400) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid is CS(=O)(=O)c1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid?
The InChIKey is APRAJNSBABMOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO7S2/c1-35(31,32)22-7-3-19(4-8-22)25(30)20-15-17(2-11-24(28)29)14-18(16-20)12-13-27-36(33,34)23-9-5-21(26)6-10-23/h3-10,14-16,27H,2,11-13H2,1H3,(H,28,29).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid has a molecular weight of 550.05 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 19962400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).