2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide

C18H6Br10N2O4S2 — CID 19782262

IUPAC2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2c(Br)c(Br)c(Br)c(Br)c2Br)cc1)c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C18H6Br10N2O4S2/c19-7-9(21)13(25)17(14(26)10(7)22)35(31,32)29-5-1-2-6(4-3-5)30-36(33,34)18-15(27)11(23)8(20)12(24)16(18)28/h1-4,29-30H
InChIKeyIATRMOSXHDWHJS-UHFFFAOYSA-N
MW1177.43 g/mol
LogP10.91
Rot. Bonds6

About 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide

2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide (PubChem CID 19782262) has the molecular formula C18H6Br10N2O4S2 and a molecular weight of 1177.43 g/mol. Its IUPAC name is 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide
PubChem CID19782262
Molecular FormulaC18H6Br10N2O4S2
Molecular Weight1177.43 g/mol
Exact Mass1167.16
IUPAC Name2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2c(Br)c(Br)c(Br)c(Br)c2Br)cc1)c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C18H6Br10N2O4S2/c19-7-9(21)13(25)17(14(26)10(7)22)35(31,32)29-5-1-2-6(4-3-5)30-36(33,34)18-15(27)11(23)8(20)12(24)16(18)28/h1-4,29-30H
InChIKeyIATRMOSXHDWHJS-UHFFFAOYSA-N
XLogP10.91
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.43
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,6-dibromo-N-(4-bromophenyl)benzenesulfonamide
CID 43257559
4-bromo-2,3,5,6-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485022
6-amino-N-(4-bromophenyl)-2,3-dimethylbenzenesulfonamide
CID 43257564
N-(4-bromophenyl)-4-iodobenzenesulfonamide
CID 990484
N-(4-chlorophenyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 4644491
4-bromo-N-(4-hydroxyphenyl)benzenesulfonamide
CID 875203
N-(4-bromo-3-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 1087335
2-bromo-4,6-difluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 40645404
6-bromo-2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 22465610
4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide
CID 113271541
4-(bromomethyl)-N-(4-bromophenyl)benzenesulfonamide
CID 65480206
3-amino-2-bromo-5-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 62955301

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide (CID 19782262) is 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(NS(=O)(=O)c2c(Br)c(Br)c(Br)c(Br)c2Br)cc1)c1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide?
The InChIKey is IATRMOSXHDWHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6Br10N2O4S2/c19-7-9(21)13(25)17(14(26)10(7)22)35(31,32)29-5-1-2-6(4-3-5)30-36(33,34)18-15(27)11(23)8(20)12(24)16(18)28/h1-4,29-30H.
What are the key properties of 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide?
2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide has a molecular weight of 1177.43 g/mol, XLogP of 10.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentabromo-N-[4-[(2,3,4,5,6-pentabromophenyl)sulfonylamino]phenyl]benzenesulfonamide is sourced from PubChem (CID 19782262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).