2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide

C13H22N2O4S — CID 62524804

IUPAC2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(OC)cc1N
InChIInChI=1S/C13H22N2O4S/c1-4-13(5-2,9-16)15-20(17,18)12-7-6-10(19-3)8-11(12)14/h6-8,15-16H,4-5,9,14H2,1-3H3
InChIKeyHFDGQIYDXSGIGL-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.11
Rot. Bonds7

About 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide

2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 62524804) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
PubChem CID62524804
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(OC)cc1N
InChIInChI=1S/C13H22N2O4S/c1-4-13(5-2,9-16)15-20(17,18)12-7-6-10(19-3)8-11(12)14/h6-8,15-16H,4-5,9,14H2,1-3H3
InChIKeyHFDGQIYDXSGIGL-UHFFFAOYSA-N
XLogP1.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.11
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

2-amino-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-methoxybenzenesulfonamide
CID 106250052
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
2-amino-N-(2,2-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 103460076
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843630
2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 63998092
2-amino-N-[(2S)-1-hydroxybutan-2-yl]-4-methoxybenzenesulfonamide
CID 93081199
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
2-amino-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 43345862
2-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29273537
2-(2-hydroxyethyl)-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331622
2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039815

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide (CID 62524804) is 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1ccc(OC)cc1N.
What is the InChIKey of 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is HFDGQIYDXSGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-4-13(5-2,9-16)15-20(17,18)12-7-6-10(19-3)8-11(12)14/h6-8,15-16H,4-5,9,14H2,1-3H3.
What are the key properties of 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide?
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 62524804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).