3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide

C14H6BrF17N2O4S2 — CID 10532987

IUPAC3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIInChI=1S/C14H6BrF17N2O4S2/c15-5-3-4(39(33,35)36)1-2-6(5)34-40(37,38)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-3,34H,(H2,33,35,36)
InChIKeyQXJAFOBRTVEIKF-UHFFFAOYSA-N
MW733.22 g/mol
LogP5.81
Rot. Bonds10

About 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide

3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide (PubChem CID 10532987) has the molecular formula C14H6BrF17N2O4S2 and a molecular weight of 733.22 g/mol. Its IUPAC name is 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide
PubChem CID10532987
Molecular FormulaC14H6BrF17N2O4S2
Molecular Weight733.22 g/mol
Exact Mass731.87
IUPAC Name3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIInChI=1S/C14H6BrF17N2O4S2/c15-5-3-4(39(33,35)36)1-2-6(5)34-40(37,38)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-3,34H,(H2,33,35,36)
InChIKeyQXJAFOBRTVEIKF-UHFFFAOYSA-N
XLogP5.81
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide with MolForge

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Related Compounds

4-Amino-3-bromobenzene-1-sulfonamide
CID 3526523
4-(Heptadecafluorooctane-1-sulfonylamino)-3-iodo-benzenesulfonamide
CID 10629041
3-Fluoro-4-(nonafluorobutane-1-sulfonylamino)-benzenesulfonamide
CID 10672102
3-Bromo-4-(nonafluorobutane-1-sulfonylamino)-benzenesulfonamide
CID 10697562
4-(Nonafluorobutane-1-sulfonylamino)-benzenesulfonamide
CID 10742338
N-(2-bromo-4-sulfamoyl-phenyl)-2,3,4,5,6-pentafluoro-benzenesulfonamide
CID 10814610
3-Fluoro-4-(heptadecafluorooctane-1-sulfonylamino)-benzenesulfonamide
CID 10842189
4-Amino-3-bromo-5-fluorobenzene-1-sulfonamide
CID 10869299
4-(Heptadecafluorooctane-1-sulfonylamino)-benzenesulfonamide
CID 11802422
4-Amino-3-bromobenzene-1-sulfonyl fluoride
CID 18930966
3-Bromo-4-trifluoromethanesulfonylamino-benzenesulfonamide
CID 10738713
3-bromo-N-(2,5-difluorophenyl)benzenesulfonamide
CID 4816743

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide (CID 10532987) is 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
The InChIKey is QXJAFOBRTVEIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF17N2O4S2/c15-5-3-4(39(33,35)36)1-2-6(5)34-40(37,38)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-3,34H,(H2,33,35,36).
What are the key properties of 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide has a molecular weight of 733.22 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 10532987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).