1,1-bis[(2-bromophenyl)sulfonyl]guanidine

C13H11Br2N3O4S2 — CID 19755154

IUPAC1,1-bis[(2-bromophenyl)sulfonyl]guanidine
SMILES[H]/N=C(\N)N(S(=O)(=O)c1ccccc1Br)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H11Br2N3O4S2/c14-9-5-1-3-7-11(9)23(19,20)18(13(16)17)24(21,22)12-8-4-2-6-10(12)15/h1-8H,(H3,16,17)
InChIKeyCQFRRSIAJPYSSR-UHFFFAOYSA-N
MW497.19 g/mol
LogP2.48
Rot. Bonds4

About 1,1-bis[(2-bromophenyl)sulfonyl]guanidine

1,1-bis[(2-bromophenyl)sulfonyl]guanidine (PubChem CID 19755154) has the molecular formula C13H11Br2N3O4S2 and a molecular weight of 497.19 g/mol. Its IUPAC name is 1,1-bis[(2-bromophenyl)sulfonyl]guanidine.

Molecular Properties

Compound Name1,1-bis[(2-bromophenyl)sulfonyl]guanidine
PubChem CID19755154
Molecular FormulaC13H11Br2N3O4S2
Molecular Weight497.19 g/mol
Exact Mass494.86
IUPAC Name1,1-bis[(2-bromophenyl)sulfonyl]guanidine
SMILES[H]/N=C(\N)N(S(=O)(=O)c1ccccc1Br)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H11Br2N3O4S2/c14-9-5-1-3-7-11(9)23(19,20)18(13(16)17)24(21,22)12-8-4-2-6-10(12)15/h1-8H,(H3,16,17)
InChIKeyCQFRRSIAJPYSSR-UHFFFAOYSA-N
XLogP2.48
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2-bromophenyl)sulfonyl]guanidine?
The IUPAC name of 1,1-bis[(2-bromophenyl)sulfonyl]guanidine (CID 19755154) is 1,1-bis[(2-bromophenyl)sulfonyl]guanidine.
What is the SMILES notation for 1,1-bis[(2-bromophenyl)sulfonyl]guanidine?
The canonical SMILES for 1,1-bis[(2-bromophenyl)sulfonyl]guanidine is [H]/N=C(\N)N(S(=O)(=O)c1ccccc1Br)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1,1-bis[(2-bromophenyl)sulfonyl]guanidine?
The InChIKey is CQFRRSIAJPYSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N3O4S2/c14-9-5-1-3-7-11(9)23(19,20)18(13(16)17)24(21,22)12-8-4-2-6-10(12)15/h1-8H,(H3,16,17).
What are the key properties of 1,1-bis[(2-bromophenyl)sulfonyl]guanidine?
1,1-bis[(2-bromophenyl)sulfonyl]guanidine has a molecular weight of 497.19 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2-bromophenyl)sulfonyl]guanidine is sourced from PubChem (CID 19755154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).