5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride

C12H13BrClNO4S — CID 82757275

IUPAC5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C2CCOC2)c(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13BrClNO4S/c1-7-4-10(9(13)5-11(7)20(14,17)18)15-12(16)8-2-3-19-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyNIIFMLDHQDXHMA-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.66
Rot. Bonds3

About 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride

5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride (PubChem CID 82757275) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
PubChem CID82757275
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C2CCOC2)c(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13BrClNO4S/c1-7-4-10(9(13)5-11(7)20(14,17)18)15-12(16)8-2-3-19-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyNIIFMLDHQDXHMA-UHFFFAOYSA-N
XLogP2.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-5-methyl-4-sulfamoylphenyl)cyclohexanecarboxamide
CID 82747329
2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906863
3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 66262669
5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
CID 82757191
N-(2,6-dimethyl-4-sulfamoylphenyl)oxolane-3-carboxamide
CID 61277687
N-(3,5-dimethylphenyl)oxolane-3-carboxamide
CID 47443287
3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
CID 63011502
3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62907041
N-(2-bromo-3-chlorophenyl)oxolane-3-carboxamide
CID 103479847
N-(2-amino-6-bromo-4-methylphenyl)oxolane-3-carboxamide
CID 116813691
N-(2-bromo-4-chlorophenyl)oxane-3-carboxamide
CID 81028663
N-(5-bromo-2-methoxyphenyl)oxolane-3-carboxamide
CID 47494478

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride (CID 82757275) is 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride is Cc1cc(NC(=O)C2CCOC2)c(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
The InChIKey is NIIFMLDHQDXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c1-7-4-10(9(13)5-11(7)20(14,17)18)15-12(16)8-2-3-19-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride has a molecular weight of 382.66 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 82757275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).