2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide

C11H15Br2NO2S — CID 160915863

IUPAC2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)c(CCBr)c1CCBr
InChIInChI=1S/C11H15Br2NO2S/c1-8-2-3-11(17(14,15)16)10(5-7-13)9(8)4-6-12/h2-3H,4-7H2,1H3,(H2,14,15,16)
InChIKeySRJVUAGDTUGJJH-UHFFFAOYSA-N
MW385.12 g/mol
LogP2.52
Rot. Bonds5

About 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide

2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide (PubChem CID 160915863) has the molecular formula C11H15Br2NO2S and a molecular weight of 385.12 g/mol. Its IUPAC name is 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide
PubChem CID160915863
Molecular FormulaC11H15Br2NO2S
Molecular Weight385.12 g/mol
Exact Mass382.92
IUPAC Name2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)c(CCBr)c1CCBr
InChIInChI=1S/C11H15Br2NO2S/c1-8-2-3-11(17(14,15)16)10(5-7-13)9(8)4-6-12/h2-3H,4-7H2,1H3,(H2,14,15,16)
InChIKeySRJVUAGDTUGJJH-UHFFFAOYSA-N
XLogP2.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.12
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide (CID 160915863) is 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)c(CCBr)c1CCBr.
What is the InChIKey of 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide?
The InChIKey is SRJVUAGDTUGJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO2S/c1-8-2-3-11(17(14,15)16)10(5-7-13)9(8)4-6-12/h2-3H,4-7H2,1H3,(H2,14,15,16).
What are the key properties of 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide?
2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide has a molecular weight of 385.12 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-bromoethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 160915863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).