3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid

C18H19NO5S — CID 53228977

IUPAC3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-24-16-11-14(10-15(12-16)18(20)21)13-4-6-17(7-5-13)25(22,23)19-8-2-3-9-19/h4-7,10-12H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyWEVXFBJHMAURHZ-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.84
Rot. Bonds5

About 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid

3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid (PubChem CID 53228977) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
PubChem CID53228977
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-24-16-11-14(10-15(12-16)18(20)21)13-4-6-17(7-5-13)25(22,23)19-8-2-3-9-19/h4-7,10-12H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyWEVXFBJHMAURHZ-UHFFFAOYSA-N
XLogP2.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228964
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074
3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
CID 53228822
3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
N-(3-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385815
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide
CID 7772876
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2158980
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The IUPAC name of 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid (CID 53228977) is 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The canonical SMILES for 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid is COc1cc(C(=O)O)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The InChIKey is WEVXFBJHMAURHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-24-16-11-14(10-15(12-16)18(20)21)13-4-6-17(7-5-13)25(22,23)19-8-2-3-9-19/h4-7,10-12H,2-3,8-9H2,1H3,(H,20,21).
What are the key properties of 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 53228977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).