N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide

C15H13Br2NO2S — CID 60824398

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide
SMILESO=S(=O)(NCC1Cc2ccccc21)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2NO2S/c16-12-5-6-14(17)15(8-12)21(19,20)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyAVLYHVVVEFGWDT-UHFFFAOYSA-N
MW431.15 g/mol
LogP3.83
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide (PubChem CID 60824398) has the molecular formula C15H13Br2NO2S and a molecular weight of 431.15 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide
PubChem CID60824398
Molecular FormulaC15H13Br2NO2S
Molecular Weight431.15 g/mol
Exact Mass428.90
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide
SMILESO=S(=O)(NCC1Cc2ccccc21)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2NO2S/c16-12-5-6-14(17)15(8-12)21(19,20)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyAVLYHVVVEFGWDT-UHFFFAOYSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116528153
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzenesulfonamide
CID 61113853
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
CID 66419693
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyridine-3-sulfonamide
CID 66407159
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210127
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
CID 82757471
3-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzenesulfonamide
CID 66407564
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide
CID 61384267
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 66409130

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide (CID 60824398) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide is O=S(=O)(NCC1Cc2ccccc21)c1cc(Br)ccc1Br.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide?
The InChIKey is AVLYHVVVEFGWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2S/c16-12-5-6-14(17)15(8-12)21(19,20)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide has a molecular weight of 431.15 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide is sourced from PubChem (CID 60824398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).