4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide

C14H13BrN2O2S2 — CID 114905215

IUPAC4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H13BrN2O2S2/c1-21(18,19)11-5-3-10(4-6-11)20-13-8-9(15)2-7-12(13)14(16)17/h2-8H,1H3,(H3,16,17)
InChIKeyDLVYYAMGYBLNAG-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.29
Rot. Bonds4

About 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide

4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide (PubChem CID 114905215) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
PubChem CID114905215
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H13BrN2O2S2/c1-21(18,19)11-5-3-10(4-6-11)20-13-8-9(15)2-7-12(13)14(16)17/h2-8H,1H3,(H3,16,17)
InChIKeyDLVYYAMGYBLNAG-UHFFFAOYSA-N
XLogP3.29
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide (CID 114905215) is 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide?
The InChIKey is DLVYYAMGYBLNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-21(18,19)11-5-3-10(4-6-11)20-13-8-9(15)2-7-12(13)14(16)17/h2-8H,1H3,(H3,16,17).
What are the key properties of 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide?
4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide has a molecular weight of 385.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 114905215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).