3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride

C13H15BrClNO4S — CID 65157153

IUPAC3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
SMILESO=C(CCC1CCCO1)Nc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4S/c14-11-8-10(21(15,18)19)4-5-12(11)16-13(17)6-3-9-2-1-7-20-9/h4-5,8-9H,1-3,6-7H2,(H,16,17)
InChIKeyVBFOCPMLYOXIHK-UHFFFAOYSA-N
MW396.69 g/mol
LogP3.27
Rot. Bonds5

About 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride

3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride (PubChem CID 65157153) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
PubChem CID65157153
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
SMILESO=C(CCC1CCCO1)Nc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4S/c14-11-8-10(21(15,18)19)4-5-12(11)16-13(17)6-3-9-2-1-7-20-9/h4-5,8-9H,1-3,6-7H2,(H,16,17)
InChIKeyVBFOCPMLYOXIHK-UHFFFAOYSA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157203
N-(2-bromo-4-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 81027186
3-bromo-4-(3-cyclopentylpropanoylamino)benzenesulfonyl chloride
CID 43096758
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
N-(2,5-dibromophenyl)-3-(oxolan-2-yl)propanamide
CID 55611657
N-(5-bromo-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 60794150
N-(2-bromo-5-fluorophenyl)-3-(oxan-2-yl)propanamide
CID 113255462
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895
N-(4-bromophenyl)-3-(oxolan-2-yl)propanamide
CID 42956700
N-(2-chloro-5-iodophenyl)-3-(oxolan-2-yl)propanamide
CID 113255393
N-(5-bromo-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63940200
N-(5-amino-2-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 65157307

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride (CID 65157153) is 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride is O=C(CCC1CCCO1)Nc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
The InChIKey is VBFOCPMLYOXIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c14-11-8-10(21(15,18)19)4-5-12(11)16-13(17)6-3-9-2-1-7-20-9/h4-5,8-9H,1-3,6-7H2,(H,16,17).
What are the key properties of 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride has a molecular weight of 396.69 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride is sourced from PubChem (CID 65157153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).