3-ethylsulfonyl-4-(hexylamino)benzoic acid

C15H23NO4S — CID 165109851

IUPAC3-ethylsulfonyl-4-(hexylamino)benzoic acid
SMILESCCCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)CC
InChIInChI=1S/C15H23NO4S/c1-3-5-6-7-10-16-13-9-8-12(15(17)18)11-14(13)21(19,20)4-2/h8-9,11,16H,3-7,10H2,1-2H3,(H,17,18)
InChIKeyZTMKCRFGXJPNGZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.17
Rot. Bonds9

About 3-ethylsulfonyl-4-(hexylamino)benzoic acid

3-ethylsulfonyl-4-(hexylamino)benzoic acid (PubChem CID 165109851) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-(hexylamino)benzoic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-4-(hexylamino)benzoic acid
PubChem CID165109851
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-ethylsulfonyl-4-(hexylamino)benzoic acid
SMILESCCCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)CC
InChIInChI=1S/C15H23NO4S/c1-3-5-6-7-10-16-13-9-8-12(15(17)18)11-14(13)21(19,20)4-2/h8-9,11,16H,3-7,10H2,1-2H3,(H,17,18)
InChIKeyZTMKCRFGXJPNGZ-UHFFFAOYSA-N
XLogP3.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-(octylamino)benzoic acid
CID 22040304
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
CID 99979972
3-(oxolan-2-ylmethylsulfamoyl)-4-(pentylamino)benzoic acid
CID 133255526
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-(hexylamino)benzoic acid?
The IUPAC name of 3-ethylsulfonyl-4-(hexylamino)benzoic acid (CID 165109851) is 3-ethylsulfonyl-4-(hexylamino)benzoic acid.
What is the SMILES notation for 3-ethylsulfonyl-4-(hexylamino)benzoic acid?
The canonical SMILES for 3-ethylsulfonyl-4-(hexylamino)benzoic acid is CCCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)CC.
What is the InChIKey of 3-ethylsulfonyl-4-(hexylamino)benzoic acid?
The InChIKey is ZTMKCRFGXJPNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-5-6-7-10-16-13-9-8-12(15(17)18)11-14(13)21(19,20)4-2/h8-9,11,16H,3-7,10H2,1-2H3,(H,17,18).
What are the key properties of 3-ethylsulfonyl-4-(hexylamino)benzoic acid?
3-ethylsulfonyl-4-(hexylamino)benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-(hexylamino)benzoic acid is sourced from PubChem (CID 165109851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).