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

C14H21NO4S — CID 114525766

IUPAC5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)CCCN(C)C)cc1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-4-11-6-7-12(10-13(11)14(16)17)20(18,19)9-5-8-15(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyPDEUCGRZZREUQI-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.67
Rot. Bonds7

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

5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid (PubChem CID 114525766) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
PubChem CID114525766
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)CCCN(C)C)cc1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-4-11-6-7-12(10-13(11)14(16)17)20(18,19)9-5-8-15(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyPDEUCGRZZREUQI-UHFFFAOYSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514480
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid?
The IUPAC name of 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid (CID 114525766) is 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid.
What is the SMILES notation for 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid?
The canonical SMILES for 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)CCCN(C)C)cc1C(=O)O.
What is the InChIKey of 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid?
The InChIKey is PDEUCGRZZREUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-11-6-7-12(10-13(11)14(16)17)20(18,19)9-5-8-15(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid?
5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid is sourced from PubChem (CID 114525766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).