1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide

C11H14BrNO3S — CID 87253149

IUPAC1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO3S/c1-13(6-11-7-16-11)17(14,15)8-9-2-4-10(12)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyIVHSGPBURRHQKN-NSHDSACASA-N
MW320.21 g/mol
LogP1.61
Rot. Bonds5

About 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide

1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide (PubChem CID 87253149) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide
PubChem CID87253149
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO3S/c1-13(6-11-7-16-11)17(14,15)8-9-2-4-10(12)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyIVHSGPBURRHQKN-NSHDSACASA-N
XLogP1.61
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
The IUPAC name of 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide (CID 87253149) is 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide is CN(C[C@H]1CO1)S(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
The InChIKey is IVHSGPBURRHQKN-NSHDSACASA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-13(6-11-7-16-11)17(14,15)8-9-2-4-10(12)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide has a molecular weight of 320.21 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 87253149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).