2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H19BrN2O3S — CID 63725917

IUPAC2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2O3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyVZZLNBXHDCNWPS-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.08
Rot. Bonds4

About 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63725917) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63725917
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2O3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyVZZLNBXHDCNWPS-UHFFFAOYSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
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 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63725917) is 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is VZZLNBXHDCNWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63725917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).