3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid

C14H19NO5S — CID 20505890

IUPAC3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CCCCC2)cc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5S/c1-10-12(14(16)17)8-11(9-13(10)20-2)21(18,19)15-6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyNBKLWHQUXRTDKR-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.88
Rot. Bonds4

About 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid

3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid (PubChem CID 20505890) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
PubChem CID20505890
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CCCCC2)cc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5S/c1-10-12(14(16)17)8-11(9-13(10)20-2)21(18,19)15-6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyNBKLWHQUXRTDKR-UHFFFAOYSA-N
XLogP1.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087
5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
CID 20505968
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid (CID 20505890) is 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid is COc1cc(S(=O)(=O)N2CCCCC2)cc(C(=O)O)c1C.
What is the InChIKey of 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
The InChIKey is NBKLWHQUXRTDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-12(14(16)17)8-11(9-13(10)20-2)21(18,19)15-6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 20505890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).