4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide

C18H26Br2N2O4S2 — CID 12890971

IUPAC4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1cc(Br)c(Br)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C18H26Br2N2O4S2/c19-15-11-17(27(23,24)21-13-7-3-1-4-8-13)18(12-16(15)20)28(25,26)22-14-9-5-2-6-10-14/h11-14,21-22H,1-10H2
InChIKeyQTEPMSXDDUPROV-UHFFFAOYSA-N
MW558.36 g/mol
LogP4.43
Rot. Bonds6

About 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide

4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide (PubChem CID 12890971) has the molecular formula C18H26Br2N2O4S2 and a molecular weight of 558.36 g/mol. Its IUPAC name is 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide.

Molecular Properties

Compound Name4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide
PubChem CID12890971
Molecular FormulaC18H26Br2N2O4S2
Molecular Weight558.36 g/mol
Exact Mass555.97
IUPAC Name4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1cc(Br)c(Br)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C18H26Br2N2O4S2/c19-15-11-17(27(23,24)21-13-7-3-1-4-8-13)18(12-16(15)20)28(25,26)22-14-9-5-2-6-10-14/h11-14,21-22H,1-10H2
InChIKeyQTEPMSXDDUPROV-UHFFFAOYSA-N
XLogP4.43
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.36
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-bromo-N-cyclooctyl-2-methylbenzenesulfonamide
CID 114624962
4-amino-2,6-dibromo-N-cyclooctylbenzenesulfonamide
CID 43258329
4-bromo-2,6-dichloro-N-cyclohexylbenzenesulfonamide
CID 60640000
5-bromo-N-cyclohexyl-2-methylbenzenesulfonamide
CID 47113443
4-bromo-N-cyclooctyl-2-fluorobenzenesulfonamide
CID 116528049
5-amino-4-bromo-N-cyclopentyl-2-methylbenzenesulfonamide
CID 114624790
4-bromo-N-cyclopentylnaphthalene-1-sulfonamide
CID 91800387
2-bromo-3-chloro-N-cyclohexylbenzenesulfonamide
CID 68871797
4-bromo-N-cyclooctyl-3-fluorobenzenesulfonamide
CID 107649910
N-cyclododecyl-2,4-dimethylbenzenesulfonamide
CID 19681945
5-amino-N-cyclooctyl-3-fluoro-2-methylbenzenesulfonamide
CID 79898896
4-tert-butyl-N-cycloheptyl-2,6-dimethylbenzenesulfonamide
CID 7938165

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide?
The IUPAC name of 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide (CID 12890971) is 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide.
What is the SMILES notation for 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide?
The canonical SMILES for 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide is O=S(=O)(NC1CCCCC1)c1cc(Br)c(Br)cc1S(=O)(=O)NC1CCCCC1.
What is the InChIKey of 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide?
The InChIKey is QTEPMSXDDUPROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Br2N2O4S2/c19-15-11-17(27(23,24)21-13-7-3-1-4-8-13)18(12-16(15)20)28(25,26)22-14-9-5-2-6-10-14/h11-14,21-22H,1-10H2.
What are the key properties of 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide?
4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide has a molecular weight of 558.36 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-N,2-N-dicyclohexylbenzene-1,2-disulfonamide is sourced from PubChem (CID 12890971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).