2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide

C10H15BrN2O2S — CID 28731540

IUPAC2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]CC[NH2+]Cc1ccc(Br)cc1
InChIInChI=1S/C10H14BrN2O2S/c1-16(14,15)13-7-6-12-8-9-2-4-10(11)5-3-9/h2-5,12H,6-8H2,1H3/q-1/p+1
InChIKeyIXSKDPGLZSPCAL-UHFFFAOYSA-O
MW307.21 g/mol
LogP0.85
Rot. Bonds6

About 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide

2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide (PubChem CID 28731540) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide
PubChem CID28731540
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]CC[NH2+]Cc1ccc(Br)cc1
InChIInChI=1S/C10H14BrN2O2S/c1-16(14,15)13-7-6-12-8-9-2-4-10(11)5-3-9/h2-5,12H,6-8H2,1H3/q-1/p+1
InChIKeyIXSKDPGLZSPCAL-UHFFFAOYSA-O
XLogP0.85
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
The IUPAC name of 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide (CID 28731540) is 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide.
What is the SMILES notation for 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
The canonical SMILES for 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide is CS(=O)(=O)[N-]CC[NH2+]Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
The InChIKey is IXSKDPGLZSPCAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14BrN2O2S/c1-16(14,15)13-7-6-12-8-9-2-4-10(11)5-3-9/h2-5,12H,6-8H2,1H3/q-1/p+1.
What are the key properties of 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide has a molecular weight of 307.21 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylazaniumyl]ethyl-methylsulfonylazanide is sourced from PubChem (CID 28731540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).