3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride

C10H13BrClNO4S2 — CID 63689163

IUPAC3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C10H13BrClNO4S2/c1-10(2,3)19(16,17)13-9-5-4-7(6-8(9)11)18(12,14)15/h4-6,13H,1-3H3
InChIKeyJYVXRJKMDJABAZ-UHFFFAOYSA-N
MW390.71 g/mol
LogP2.92
Rot. Bonds3

About 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride

3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride (PubChem CID 63689163) has the molecular formula C10H13BrClNO4S2 and a molecular weight of 390.71 g/mol. Its IUPAC name is 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride
PubChem CID63689163
Molecular FormulaC10H13BrClNO4S2
Molecular Weight390.71 g/mol
Exact Mass388.92
IUPAC Name3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C10H13BrClNO4S2/c1-10(2,3)19(16,17)13-9-5-4-7(6-8(9)11)18(12,14)15/h4-6,13H,1-3H3
InChIKeyJYVXRJKMDJABAZ-UHFFFAOYSA-N
XLogP2.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride (CID 63689163) is 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride is CC(C)(C)S(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride?
The InChIKey is JYVXRJKMDJABAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO4S2/c1-10(2,3)19(16,17)13-9-5-4-7(6-8(9)11)18(12,14)15/h4-6,13H,1-3H3.
What are the key properties of 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride?
3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride has a molecular weight of 390.71 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 63689163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).