3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide

C13H20N2O4S — CID 106118882

IUPAC3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
SMILESCC(O)CCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O4S/c1-9(16)4-3-5-15-13(17)10-6-11(14)8-12(7-10)20(2,18)19/h6-9,16H,3-5,14H2,1-2H3,(H,15,17)
InChIKeyAFSQBPAONCTAOY-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.56
Rot. Bonds6

About 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide

3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide (PubChem CID 106118882) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
PubChem CID106118882
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
SMILESCC(O)CCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O4S/c1-9(16)4-3-5-15-13(17)10-6-11(14)8-12(7-10)20(2,18)19/h6-9,16H,3-5,14H2,1-2H3,(H,15,17)
InChIKeyAFSQBPAONCTAOY-UHFFFAOYSA-N
XLogP0.56
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-N-(4-hydroxypentyl)benzamide
CID 114145961
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
CID 114464857
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-methylsulfonylbenzamide
CID 106163893
3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
CID 55010113
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
CID 106223517
3-amino-5-ethoxy-N-(3-hydroxybutyl)benzamide
CID 81091443
3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62057200
4-hydroxy-N-(4-hydroxypentyl)benzamide
CID 107300182

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide (CID 106118882) is 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide is CC(O)CCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide?
The InChIKey is AFSQBPAONCTAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(16)4-3-5-15-13(17)10-6-11(14)8-12(7-10)20(2,18)19/h6-9,16H,3-5,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide?
3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide has a molecular weight of 300.38 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 106118882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).