N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline

C13H20BrNO3S — CID 80674911

IUPACN-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline
SMILESCCS(=O)(=O)c1ccc(N(C)CC(Br)COC)cc1
InChIInChI=1S/C13H20BrNO3S/c1-4-19(16,17)13-7-5-12(6-8-13)15(2)9-11(14)10-18-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXYVLVPCSYREIOD-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.33
Rot. Bonds7

About N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline

N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline (PubChem CID 80674911) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline
PubChem CID80674911
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC NameN-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline
SMILESCCS(=O)(=O)c1ccc(N(C)CC(Br)COC)cc1
InChIInChI=1S/C13H20BrNO3S/c1-4-19(16,17)13-7-5-12(6-8-13)15(2)9-11(14)10-18-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXYVLVPCSYREIOD-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline (CID 80674911) is N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline is CCS(=O)(=O)c1ccc(N(C)CC(Br)COC)cc1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline?
The InChIKey is XYVLVPCSYREIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-4-19(16,17)13-7-5-12(6-8-13)15(2)9-11(14)10-18-3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline?
N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline has a molecular weight of 350.28 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline is sourced from PubChem (CID 80674911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).