5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid

C13H19NO5S — CID 114525746

IUPAC5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)CCCN(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-14(2)7-4-8-20(17,18)10-5-6-12(19-3)11(9-10)13(15)16/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyUHLRFMDNFWVLPG-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.12
Rot. Bonds7

About 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid

5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid (PubChem CID 114525746) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
PubChem CID114525746
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)CCCN(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-14(2)7-4-8-20(17,18)10-5-6-12(19-3)11(9-10)13(15)16/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyUHLRFMDNFWVLPG-UHFFFAOYSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
CID 114525766
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43323996
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid (CID 114525746) is 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)CCCN(C)C)cc1C(=O)O.
What is the InChIKey of 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid?
The InChIKey is UHLRFMDNFWVLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(2)7-4-8-20(17,18)10-5-6-12(19-3)11(9-10)13(15)16/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid?
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid is sourced from PubChem (CID 114525746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).