3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H20N2O3S — CID 63725059

IUPAC3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCOCC2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-10-2-3-12(8-13(10)14)19(16,17)15-9-11-4-6-18-7-5-11/h2-3,8,11,15H,4-7,9,14H2,1H3
InChIKeyBUVLJVWCVKHKFL-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.28
Rot. Bonds4

About 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63725059) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63725059
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCOCC2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-10-2-3-12(8-13(10)14)19(16,17)15-9-11-4-6-18-7-5-11/h2-3,8,11,15H,4-7,9,14H2,1H3
InChIKeyBUVLJVWCVKHKFL-UHFFFAOYSA-N
XLogP1.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 107411115
4-methoxy-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736435
N-(oxan-4-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110736429
4-(oxan-4-ylmethylsulfamoyl)benzenesulfonyl fluoride
CID 114958320
4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106063003
3-amino-N-(cyclopentylmethyl)-4-ethylbenzenesulfonamide
CID 43370862
3-amino-N-(2-cyclopentyloxyethyl)-4-methylbenzenesulfonamide
CID 63824236
4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
CID 63725269
3-methyl-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110736456
4-ethoxy-3-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95126815
4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481629
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63725059) is 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCOCC2)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is BUVLJVWCVKHKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-2-3-12(8-13(10)14)19(16,17)15-9-11-4-6-18-7-5-11/h2-3,8,11,15H,4-7,9,14H2,1H3.
What are the key properties of 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63725059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).