N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide

C13H20N2O3S — CID 103110626

IUPACN-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide
SMILESCc1c(N)cccc1CNS(=O)(=O)C1CCOCC1
InChIInChI=1S/C13H20N2O3S/c1-10-11(3-2-4-13(10)14)9-15-19(16,17)12-5-7-18-8-6-12/h2-4,12,15H,5-9,14H2,1H3
InChIKeyTZIUVPJWLZGEBQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.18
Rot. Bonds4

About N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide

N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide (PubChem CID 103110626) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide
PubChem CID103110626
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide
SMILESCc1c(N)cccc1CNS(=O)(=O)C1CCOCC1
InChIInChI=1S/C13H20N2O3S/c1-10-11(3-2-4-13(10)14)9-15-19(16,17)12-5-7-18-8-6-12/h2-4,12,15H,5-9,14H2,1H3
InChIKeyTZIUVPJWLZGEBQ-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide (CID 103110626) is N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide is Cc1c(N)cccc1CNS(=O)(=O)C1CCOCC1.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide?
The InChIKey is TZIUVPJWLZGEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-11(3-2-4-13(10)14)9-15-19(16,17)12-5-7-18-8-6-12/h2-4,12,15H,5-9,14H2,1H3.
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide?
N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide has a molecular weight of 284.38 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2-methylphenyl)methyl]oxane-4-sulfonamide is sourced from PubChem (CID 103110626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).