2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid

C15H14ClNO4S2 — CID 100515862

IUPAC2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClNO4S2/c1-22-13-5-7-14(8-6-13)23(20,21)17(10-15(18)19)12-4-2-3-11(16)9-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyILKJDLNOPNFJEQ-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.34
Rot. Bonds6

About 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid

2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid (PubChem CID 100515862) has the molecular formula C15H14ClNO4S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
PubChem CID100515862
Molecular FormulaC15H14ClNO4S2
Molecular Weight371.87 g/mol
Exact Mass371.01
IUPAC Name2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClNO4S2/c1-22-13-5-7-14(8-6-13)23(20,21)17(10-15(18)19)12-4-2-3-11(16)9-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyILKJDLNOPNFJEQ-UHFFFAOYSA-N
XLogP3.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(4-chlorophenyl)sulfonyl-3-fluoroanilino)acetic acid
CID 50890513
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30170999
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
2-(3-chloro-N-propylsulfonylanilino)acetic acid
CID 28765738
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
N-(2-chlorophenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258861
N-cyclopropyl-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30265654
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
N-benzyl-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-methylacetamide
CID 30257196
N-benzyl-2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126035646
propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid (CID 100515862) is 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid is CSc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid?
The InChIKey is ILKJDLNOPNFJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S2/c1-22-13-5-7-14(8-6-13)23(20,21)17(10-15(18)19)12-4-2-3-11(16)9-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid?
2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid has a molecular weight of 371.87 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100515862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).