2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

C15H21NO6S — CID 166259283

IUPAC2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(OC)C(C)(C)C2)cc1C(=O)O
InChIInChI=1S/C15H21NO6S/c1-15(2)9-16(8-13(15)22-4)23(19,20)10-5-6-12(21-3)11(7-10)14(17)18/h5-7,13H,8-9H2,1-4H3,(H,17,18)
InChIKeyFTPBSYCNKLERCY-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.44
Rot. Bonds5

About 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 166259283) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID166259283
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(OC)C(C)(C)C2)cc1C(=O)O
InChIInChI=1S/C15H21NO6S/c1-15(2)9-16(8-13(15)22-4)23(19,20)10-5-6-12(21-3)11(7-10)14(17)18/h5-7,13H,8-9H2,1-4H3,(H,17,18)
InChIKeyFTPBSYCNKLERCY-UHFFFAOYSA-N
XLogP1.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
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2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
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5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
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5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 27241577
5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid
CID 146681803
2-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetic acid
CID 146024578
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
5-(4-amino-3-methylpiperidin-1-yl)sulfonyl-2-methoxybenzamide
CID 119983942

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 166259283) is 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is COc1ccc(S(=O)(=O)N2CC(OC)C(C)(C)C2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is FTPBSYCNKLERCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-15(2)9-16(8-13(15)22-4)23(19,20)10-5-6-12(21-3)11(7-10)14(17)18/h5-7,13H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 166259283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).