4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid

C13H17NO6S — CID 103531389

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCOC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1OC
InChIInChI=1S/C13H17NO6S/c1-19-11-7-14(8-12(11)20-2)21(17,18)10-5-3-9(4-6-10)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)
InChIKeyOKPFUQWTSUNJKV-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.42
Rot. Bonds5

About 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid

4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 103531389) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID103531389
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCOC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1OC
InChIInChI=1S/C13H17NO6S/c1-19-11-7-14(8-12(11)20-2)21(17,18)10-5-3-9(4-6-10)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)
InChIKeyOKPFUQWTSUNJKV-UHFFFAOYSA-N
XLogP0.42
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
4-(azocan-1-ylsulfonyl)benzoic acid
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4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
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2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
CID 103530304
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid
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CID 63611082

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid (CID 103531389) is 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid is COC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is OKPFUQWTSUNJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-11-7-14(8-12(11)20-2)21(17,18)10-5-3-9(4-6-10)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid?
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 103531389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).