3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

C10H12BrNO3S — CID 87253102

IUPAC3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNO3S/c1-12(6-9-7-15-9)16(13,14)10-4-2-3-8(11)5-10/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyVCZDRRQXRMNYTR-VIFPVBQESA-N
MW306.18 g/mol
LogP1.47
Rot. Bonds4

About 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 87253102) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID87253102
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNO3S/c1-12(6-9-7-15-9)16(13,14)10-4-2-3-8(11)5-10/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyVCZDRRQXRMNYTR-VIFPVBQESA-N
XLogP1.47
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.47
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 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (CID 87253102) is 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is CN(C[C@H]1CO1)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is VCZDRRQXRMNYTR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-12(6-9-7-15-9)16(13,14)10-4-2-3-8(11)5-10/h2-5,9H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 306.18 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 87253102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).