4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide

C8H9BrClNO3S2 — CID 59162073

IUPAC4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C8H9BrClNO3S2/c1-11(3-5-4-14-5)16(12,13)7-2-6(9)8(10)15-7/h2,5H,3-4H2,1H3/t5-/m0/s1
InChIKeyBPXYLYLZLCWMRT-YFKPBYRVSA-N
MW346.66 g/mol
LogP2.18
Rot. Bonds4

About 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide

4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 59162073) has the molecular formula C8H9BrClNO3S2 and a molecular weight of 346.66 g/mol. Its IUPAC name is 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID59162073
Molecular FormulaC8H9BrClNO3S2
Molecular Weight346.66 g/mol
Exact Mass344.89
IUPAC Name4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C8H9BrClNO3S2/c1-11(3-5-4-14-5)16(12,13)7-2-6(9)8(10)15-7/h2,5H,3-4H2,1H3/t5-/m0/s1
InChIKeyBPXYLYLZLCWMRT-YFKPBYRVSA-N
XLogP2.18
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide (CID 59162073) is 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide is CN(C[C@H]1CO1)S(=O)(=O)c1cc(Br)c(Cl)s1.
What is the InChIKey of 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is BPXYLYLZLCWMRT-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9BrClNO3S2/c1-11(3-5-4-14-5)16(12,13)7-2-6(9)8(10)15-7/h2,5H,3-4H2,1H3/t5-/m0/s1.
What are the key properties of 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide?
4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 346.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 59162073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).