4-[propyl(propylsulfonyl)amino]benzoic acid

C13H19NO4S — CID 54347808

IUPAC4-[propyl(propylsulfonyl)amino]benzoic acid
SMILESCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)CCC
InChIInChI=1S/C13H19NO4S/c1-3-9-14(19(17,18)10-4-2)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyUDNTUFIEPASPPN-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.34
Rot. Bonds7

About 4-[propyl(propylsulfonyl)amino]benzoic acid

4-[propyl(propylsulfonyl)amino]benzoic acid (PubChem CID 54347808) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[propyl(propylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[propyl(propylsulfonyl)amino]benzoic acid
PubChem CID54347808
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-[propyl(propylsulfonyl)amino]benzoic acid
SMILESCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)CCC
InChIInChI=1S/C13H19NO4S/c1-3-9-14(19(17,18)10-4-2)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyUDNTUFIEPASPPN-UHFFFAOYSA-N
XLogP2.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[bis(ethylsulfonyl)amino]benzoic acid
CID 138334549
4-[butylsulfonyl(methyl)amino]benzoic acid
CID 104698261
2-(4-chloro-N-propylsulfonylanilino)acetic acid
CID 28765789
N-(4-aminophenyl)-N-propylbutane-1-sulfonamide
CID 55173436
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
4-[nitroso(propyl)amino]benzoic acid
CID 54533952
3-(N-butylsulfonyl-4-methylanilino)propanoic acid
CID 60827496
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
1-chloro-N-phenyl-N-propylmethanesulfonamide
CID 118574649
4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of 4-[propyl(propylsulfonyl)amino]benzoic acid?
The IUPAC name of 4-[propyl(propylsulfonyl)amino]benzoic acid (CID 54347808) is 4-[propyl(propylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 4-[propyl(propylsulfonyl)amino]benzoic acid?
The canonical SMILES for 4-[propyl(propylsulfonyl)amino]benzoic acid is CCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)CCC.
What is the InChIKey of 4-[propyl(propylsulfonyl)amino]benzoic acid?
The InChIKey is UDNTUFIEPASPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-9-14(19(17,18)10-4-2)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[propyl(propylsulfonyl)amino]benzoic acid?
4-[propyl(propylsulfonyl)amino]benzoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl(propylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 54347808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).