4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid

C26H28ClNO6S — CID 159595604

IUPAC4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIInChI=1S/C26H28ClNO6S/c1-15-13-21(14-16(2)23(15)27)34-12-6-11-28-18(4)25(17(3)24(28)26(30)31)35(32,33)22-9-7-20(8-10-22)19(5)29/h7-10,13-14H,6,11-12H2,1-5H3,(H,30,31)
InChIKeyMKUKBCVJQXCFKM-UHFFFAOYSA-N
MW518.03 g/mol
LogP5.58
Rot. Bonds9

About 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid

4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 159595604) has the molecular formula C26H28ClNO6S and a molecular weight of 518.03 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
PubChem CID159595604
Molecular FormulaC26H28ClNO6S
Molecular Weight518.03 g/mol
Exact Mass517.13
IUPAC Name4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIInChI=1S/C26H28ClNO6S/c1-15-13-21(14-16(2)23(15)27)34-12-6-11-28-18(4)25(17(3)24(28)26(30)31)35(32,33)22-9-7-20(8-10-22)19(5)29/h7-10,13-14H,6,11-12H2,1-5H3,(H,30,31)
InChIKeyMKUKBCVJQXCFKM-UHFFFAOYSA-N
XLogP5.58
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
CID 157451238
4-(4-Carboxyphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 157517427
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
CID 157595142
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
CID 157797202
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 158000057
4-(4-Tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 158189294
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 158393534
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
CID 158543106
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 158630975
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 158765103
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid
CID 158995173
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 159106475

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid (CID 159595604) is 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid is CC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1.
What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is MKUKBCVJQXCFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO6S/c1-15-13-21(14-16(2)23(15)27)34-12-6-11-28-18(4)25(17(3)24(28)26(30)31)35(32,33)22-9-7-20(8-10-22)19(5)29/h7-10,13-14H,6,11-12H2,1-5H3,(H,30,31).
What are the key properties of 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid?
4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 518.03 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 159595604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).