3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide

C14H22N2O4S — CID 106164110

IUPAC3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-4-14(2,5-6-17)16-13(18)10-7-11(15)9-12(8-10)21(3,19)20/h7-9,17H,4-6,15H2,1-3H3,(H,16,18)
InChIKeyAKILHUBFDVZGBO-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.95
Rot. Bonds6

About 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide

3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide (PubChem CID 106164110) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide
PubChem CID106164110
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-4-14(2,5-6-17)16-13(18)10-7-11(15)9-12(8-10)21(3,19)20/h7-9,17H,4-6,15H2,1-3H3,(H,16,18)
InChIKeyAKILHUBFDVZGBO-UHFFFAOYSA-N
XLogP0.95
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide
CID 103945844
3,5-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103946097
4-amino-3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 106164060
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103945880
N-(1-hydroxy-3-methylpentan-3-yl)pyridine-4-carboxamide
CID 86783655
3,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 113356518
N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide
CID 114153832
3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)-4-methylbenzamide
CID 103958358
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide (CID 106164110) is 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide is CCC(C)(CCO)NC(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide?
The InChIKey is AKILHUBFDVZGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-14(2,5-6-17)16-13(18)10-7-11(15)9-12(8-10)21(3,19)20/h7-9,17H,4-6,15H2,1-3H3,(H,16,18).
What are the key properties of 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide?
3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide has a molecular weight of 314.41 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 106164110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).