N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide

C14H9Br2F2NO4S — CID 169370620

IUPACN-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)cc3c(c2Br)OC(F)(F)O3)cc1
InChIInChI=1S/C14H9Br2F2NO4S/c1-7-2-4-8(5-3-7)24(20,21)19-12-9(15)6-10-13(11(12)16)23-14(17,18)22-10/h2-6,19H,1H3
InChIKeyGZGZSYVBDNZGCJ-UHFFFAOYSA-N
MW485.10 g/mol
LogP4.64
Rot. Bonds3

About N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide

N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 169370620) has the molecular formula C14H9Br2F2NO4S and a molecular weight of 485.10 g/mol. Its IUPAC name is N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
PubChem CID169370620
Molecular FormulaC14H9Br2F2NO4S
Molecular Weight485.10 g/mol
Exact Mass482.86
IUPAC NameN-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)cc3c(c2Br)OC(F)(F)O3)cc1
InChIInChI=1S/C14H9Br2F2NO4S/c1-7-2-4-8(5-3-7)24(20,21)19-12-9(15)6-10-13(11(12)16)23-14(17,18)22-10/h2-6,19H,1H3
InChIKeyGZGZSYVBDNZGCJ-UHFFFAOYSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.10
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373142
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238
N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 169371289
N-[2,4-dibromo-6-(difluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371215
N-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
N-(4-bromo-3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 169370356
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
N-(4-bromo-2-fluoro-6-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169370617
N-(2,4-dibromo-6-chloro-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169370736
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide (CID 169370620) is N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(Br)cc3c(c2Br)OC(F)(F)O3)cc1.
What is the InChIKey of N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is GZGZSYVBDNZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F2NO4S/c1-7-2-4-8(5-3-7)24(20,21)19-12-9(15)6-10-13(11(12)16)23-14(17,18)22-10/h2-6,19H,1H3.
What are the key properties of N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 485.10 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).