3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride

C13H17BrClNO4S — CID 114942395

IUPAC3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCCOC(C)(C)CNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17BrClNO4S/c1-4-20-13(2,3)8-16-12(17)9-5-10(14)7-11(6-9)21(15,18)19/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyLUZMNKOFSABRBN-UHFFFAOYSA-N
MW398.71 g/mol
LogP2.92
Rot. Bonds6

About 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride

3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 114942395) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
PubChem CID114942395
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCCOC(C)(C)CNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17BrClNO4S/c1-4-20-13(2,3)8-16-12(17)9-5-10(14)7-11(6-9)21(15,18)19/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyLUZMNKOFSABRBN-UHFFFAOYSA-N
XLogP2.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
CID 65371168
3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
CID 106292523
5-[(2-ethoxy-2-methylpropyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 114944525
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395
2-chloro-N-(2-ethoxy-2-methylpropyl)-6-methylpyridine-4-carboxamide
CID 114941685
2,4-dibromo-N-(2-ethoxy-2-methylpropyl)benzamide
CID 105343041
2-amino-6-chloro-N-(2-ethoxy-2-methylpropyl)pyridine-4-carboxamide
CID 114944144
3,5-dibromo-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 113349822
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
CID 106213459
4-amino-N-(2-ethoxy-2-methylpropyl)benzamide
CID 114940355
4-amino-3-chloro-N-(2-ethoxy-2-methylpropyl)benzamide
CID 114940306
2-chloro-N-(2-ethoxy-2-methylpropyl)-5-sulfamoylbenzamide
CID 114944541

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride (CID 114942395) is 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride is CCOC(C)(C)CNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is LUZMNKOFSABRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-4-20-13(2,3)8-16-12(17)9-5-10(14)7-11(6-9)21(15,18)19/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 114942395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).