5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid

C13H19NO6S — CID 43316900

IUPAC5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)CCN(C)C)cc(C(=O)O)c1OC
InChIInChI=1S/C13H19NO6S/c1-14(2)5-6-21(17,18)9-7-10(13(15)16)12(20-4)11(8-9)19-3/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyXFAGBESRYYVNDZ-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.74
Rot. Bonds7

About 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid

5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid (PubChem CID 43316900) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
PubChem CID43316900
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)CCN(C)C)cc(C(=O)O)c1OC
InChIInChI=1S/C13H19NO6S/c1-14(2)5-6-21(17,18)9-7-10(13(15)16)12(20-4)11(8-9)19-3/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyXFAGBESRYYVNDZ-UHFFFAOYSA-N
XLogP0.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43316916
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
CID 141307254
5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene
CID 19869410
5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
CID 114525766
5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 166264354
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087
5-[(3,4-difluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
CID 56808928

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid (CID 43316900) is 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid is COc1cc(S(=O)(=O)CCN(C)C)cc(C(=O)O)c1OC.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid?
The InChIKey is XFAGBESRYYVNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-14(2)5-6-21(17,18)9-7-10(13(15)16)12(20-4)11(8-9)19-3/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid?
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 43316900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).