4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide

C10H14Br2N2O4S2 — CID 12890966

IUPAC4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide
SMILESCCNS(=O)(=O)c1cc(Br)c(Br)c(S(=O)(=O)NCC)c1
InChIInChI=1S/C10H14Br2N2O4S2/c1-3-13-19(15,16)7-5-8(11)10(12)9(6-7)20(17,18)14-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKeyOLONKZXMHXIZFQ-UHFFFAOYSA-N
MW450.17 g/mol
LogP1.81
Rot. Bonds6

About 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide

4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide (PubChem CID 12890966) has the molecular formula C10H14Br2N2O4S2 and a molecular weight of 450.17 g/mol. Its IUPAC name is 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide
PubChem CID12890966
Molecular FormulaC10H14Br2N2O4S2
Molecular Weight450.17 g/mol
Exact Mass447.88
IUPAC Name4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide
SMILESCCNS(=O)(=O)c1cc(Br)c(Br)c(S(=O)(=O)NCC)c1
InChIInChI=1S/C10H14Br2N2O4S2/c1-3-13-19(15,16)7-5-8(11)10(12)9(6-7)20(17,18)14-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKeyOLONKZXMHXIZFQ-UHFFFAOYSA-N
XLogP1.81
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.17
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
CID 175695681
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
4-amino-5-bromo-2-chloro-N-ethylbenzenesulfonamide
CID 70635241
3-bromo-2-chloro-N-ethylbenzenesulfonamide
CID 164657063
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
5-bromo-2-chloro-N-ethylbenzenesulfonamide
CID 130158590
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393477
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797
methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate
CID 155100687

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide?
The IUPAC name of 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide (CID 12890966) is 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide.
What is the SMILES notation for 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide?
The canonical SMILES for 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide is CCNS(=O)(=O)c1cc(Br)c(Br)c(S(=O)(=O)NCC)c1.
What is the InChIKey of 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide?
The InChIKey is OLONKZXMHXIZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2N2O4S2/c1-3-13-19(15,16)7-5-8(11)10(12)9(6-7)20(17,18)14-4-2/h5-6,13-14H,3-4H2,1-2H3.
What are the key properties of 4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide?
4,5-dibromo-1-N,3-N-diethylbenzene-1,3-disulfonamide has a molecular weight of 450.17 g/mol, XLogP of 1.81, 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,3-N-diethylbenzene-1,3-disulfonamide is sourced from PubChem (CID 12890966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).