2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide

C13H15BrFN3O4S — CID 154725146

IUPAC2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide
SMILESCN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
InChIInChI=1S/C13H15BrFN3O4S/c1-18(2)13(20)8-4-6(23(16,21)22)3-7(11(8)14)12(19)17-10-5-9(10)15/h3-4,9-10H,5H2,1-2H3,(H,17,19)(H2,16,21,22)/t9-,10+/m1/s1
InChIKeyLGGKAOPIFSAOSC-ZJUUUORDSA-N
MW408.25 g/mol
LogP0.64
Rot. Bonds4

About 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide

2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide (PubChem CID 154725146) has the molecular formula C13H15BrFN3O4S and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide
PubChem CID154725146
Molecular FormulaC13H15BrFN3O4S
Molecular Weight408.25 g/mol
Exact Mass407.00
IUPAC Name2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide
SMILESCN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br
InChIInChI=1S/C13H15BrFN3O4S/c1-18(2)13(20)8-4-6(23(16,21)22)3-7(11(8)14)12(19)17-10-5-9(10)15/h3-4,9-10H,5H2,1-2H3,(H,17,19)(H2,16,21,22)/t9-,10+/m1/s1
InChIKeyLGGKAOPIFSAOSC-ZJUUUORDSA-N
XLogP0.64
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide?
The IUPAC name of 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide (CID 154725146) is 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide?
The canonical SMILES for 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide is CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br.
What is the InChIKey of 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide?
The InChIKey is LGGKAOPIFSAOSC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15BrFN3O4S/c1-18(2)13(20)8-4-6(23(16,21)22)3-7(11(8)14)12(19)17-10-5-9(10)15/h3-4,9-10H,5H2,1-2H3,(H,17,19)(H2,16,21,22)/t9-,10+/m1/s1.
What are the key properties of 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide?
2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide has a molecular weight of 408.25 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[(1S,2R)-2-fluorocyclopropyl]-3-N,3-N-dimethyl-5-sulfamoylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 154725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).