1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid

C22H24ClNO5S2 — CID 158543106

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccs3)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C22H24ClNO5S2/c1-13-11-17(12-14(2)19(13)23)29-9-6-8-24-16(4)21(15(3)20(24)22(25)26)31(27,28)18-7-5-10-30-18/h5,7,10-12H,6,8-9H2,1-4H3,(H,25,26)
InChIKeyHOTQVQYCNRBOOE-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.44
Rot. Bonds8

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid (PubChem CID 158543106) has the molecular formula C22H24ClNO5S2 and a molecular weight of 482.02 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
PubChem CID158543106
Molecular FormulaC22H24ClNO5S2
Molecular Weight482.02 g/mol
Exact Mass481.08
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccs3)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C22H24ClNO5S2/c1-13-11-17(12-14(2)19(13)23)29-9-6-8-24-16(4)21(15(3)20(24)22(25)26)31(27,28)18-7-5-10-30-18/h5,7,10-12H,6,8-9H2,1-4H3,(H,25,26)
InChIKeyHOTQVQYCNRBOOE-UHFFFAOYSA-N
XLogP5.44
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.44
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

Mcl-1 inhibitor 6
CID 159595604
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]-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 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid (CID 158543106) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccs3)c(C)c2C(=O)O)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is HOTQVQYCNRBOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5S2/c1-13-11-17(12-14(2)19(13)23)29-9-6-8-24-16(4)21(15(3)20(24)22(25)26)31(27,28)18-7-5-10-30-18/h5,7,10-12H,6,8-9H2,1-4H3,(H,25,26).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 482.02 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 158543106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).