2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

C13H17Br2NO3S — CID 47350790

IUPAC2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-2-16(8-10-5-6-19-9-10)20(17,18)13-7-11(14)3-4-12(13)15/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyKFVVEGALBYEYPP-UHFFFAOYSA-N
MW427.16 g/mol
LogP3.26
Rot. Bonds5

About 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 47350790) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID47350790
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC Name2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-2-16(8-10-5-6-19-9-10)20(17,18)13-7-11(14)3-4-12(13)15/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyKFVVEGALBYEYPP-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61140278
N-ethyl-N-[[(3R)-oxolan-3-yl]methyl]naphthalene-1-sulfonamide
CID 95974974
2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 97330561
3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343328
3-acetyl-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61253542
2-bromo-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915497
5-[ethyl(oxolan-3-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61028179
N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]quinoline-6-sulfonamide
CID 95775848
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210127
N-[[5-[ethyl(oxolan-3-ylmethyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 51097870
2,4-dibromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 60531054
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620794

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 47350790) is 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is CCN(CC1CCOC1)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is KFVVEGALBYEYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-2-16(8-10-5-6-19-9-10)20(17,18)13-7-11(14)3-4-12(13)15/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 427.16 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47350790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).