3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid

C19H21NO6S — CID 10023352

IUPAC3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid
SMILESCCCN(c1cc(CCC(=O)O)cc(C(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO6S/c1-2-10-20(27(25,26)17-6-4-3-5-7-17)16-12-14(8-9-18(21)22)11-15(13-16)19(23)24/h3-7,11-13H,2,8-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyBFEYHLFXAMKWRO-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.01
Rot. Bonds9

About 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid

3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid (PubChem CID 10023352) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid
PubChem CID10023352
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid
SMILESCCCN(c1cc(CCC(=O)O)cc(C(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO6S/c1-2-10-20(27(25,26)17-6-4-3-5-7-17)16-12-14(8-9-18(21)22)11-15(13-16)19(23)24/h3-7,11-13H,2,8-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyBFEYHLFXAMKWRO-UHFFFAOYSA-N
XLogP3.01
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
3-fluoro-N-phenyl-N-propylbenzenesulfonamide
CID 142103274
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
N,N-dipropylbenzenesulfonamide
CID 4053954
acridine;4-(dipropylsulfamoyl)benzoic acid
CID 139187519
4-[propyl(propylsulfonyl)amino]benzoic acid
CID 54347808
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
ethyl 2-[3-[benzenesulfonyl(propyl)amino]phenoxy]acetate
CID 54433523
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid?
The IUPAC name of 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid (CID 10023352) is 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid.
What is the SMILES notation for 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid?
The canonical SMILES for 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid is CCCN(c1cc(CCC(=O)O)cc(C(=O)O)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid?
The InChIKey is BFEYHLFXAMKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-2-10-20(27(25,26)17-6-4-3-5-7-17)16-12-14(8-9-18(21)22)11-15(13-16)19(23)24/h3-7,11-13H,2,8-10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid?
3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid is sourced from PubChem (CID 10023352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).