4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide

C10H12BrNO3S — CID 87253101

IUPAC4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CO1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO3S/c1-12(6-9-7-15-9)16(13,14)10-4-2-8(11)3-5-10/h2-5,9H,6-7H2,1H3
InChIKeyVWSZRTMSFNRNKX-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.47
Rot. Bonds4

About 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide

4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide (PubChem CID 87253101) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
PubChem CID87253101
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CO1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO3S/c1-12(6-9-7-15-9)16(13,14)10-4-2-8(11)3-5-10/h2-5,9H,6-7H2,1H3
InChIKeyVWSZRTMSFNRNKX-UHFFFAOYSA-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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Related Compounds

4-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253100
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253102
4-bromo-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 106630836
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 55684847
4-hydroxy-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 61435824
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
4-bromo-5-chloro-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-sulfonamide
CID 59162073
3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid
CID 87481287
4-bromo-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650716
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
4-chloro-N-(1,3-dioxolan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 3797985

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide (CID 87253101) is 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide is CN(CC1CO1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The InChIKey is VWSZRTMSFNRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-12(6-9-7-15-9)16(13,14)10-4-2-8(11)3-5-10/h2-5,9H,6-7H2,1H3.
What are the key properties of 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide?
4-bromo-N-methyl-N-(oxiran-2-ylmethyl)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 4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 87253101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).