4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid

C24H26ClNO5S — CID 175742579

IUPAC4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2cc(S(=O)(=O)Cc3ccccc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H26ClNO5S/c1-16-12-20(13-17(2)22(16)25)31-11-7-10-26-14-21(18(3)23(26)24(27)28)32(29,30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,28)
InChIKeyRVNWBFFOAUVPPA-UHFFFAOYSA-N
MW475.99 g/mol
LogP5.21
Rot. Bonds9

About 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid

4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 175742579) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID175742579
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2cc(S(=O)(=O)Cc3ccccc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H26ClNO5S/c1-16-12-20(13-17(2)22(16)25)31-11-7-10-26-14-21(18(3)23(26)24(27)28)32(29,30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,28)
InChIKeyRVNWBFFOAUVPPA-UHFFFAOYSA-N
XLogP5.21
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid (CID 175742579) is 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2cc(S(=O)(=O)Cc3ccccc3)c(C)c2C(=O)O)cc(C)c1Cl.
What is the InChIKey of 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is RVNWBFFOAUVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-16-12-20(13-17(2)22(16)25)31-11-7-10-26-14-21(18(3)23(26)24(27)28)32(29,30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,28).
What are the key properties of 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid?
4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 475.99 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 175742579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).