1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide

C7H16BrNO2S2 — CID 104922278

IUPAC1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
SMILESCSCCCCCNS(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO2S2/c1-12-6-4-2-3-5-9-13(10,11)7-8/h9H,2-7H2,1H3
InChIKeyCQXVPDGDCSUQQY-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.79
Rot. Bonds8

About 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide

1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide (PubChem CID 104922278) has the molecular formula C7H16BrNO2S2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
PubChem CID104922278
Molecular FormulaC7H16BrNO2S2
Molecular Weight290.25 g/mol
Exact Mass288.98
IUPAC Name1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
SMILESCSCCCCCNS(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO2S2/c1-12-6-4-2-3-5-9-13(10,11)7-8/h9H,2-7H2,1H3
InChIKeyCQXVPDGDCSUQQY-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090419
2-(methylamino)-N-(3-methylsulfanylpropyl)ethanesulfonamide
CID 63957677
4-(methylamino)-N-(2-methylsulfanylethyl)butane-1-sulfonamide
CID 106063521
1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
CID 106078230
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627184
2-(ethylamino)-N-(3-methylsulfanylpropyl)ethanesulfonamide
CID 63957898
N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 114142684
2-methylsulfanylethylsulfamic acid
CID 174221380
4-(ethylamino)-N-(2-methylsulfanylethyl)butane-1-sulfonamide
CID 106063520
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
1-(ethylamino)-N-(6-methylsulfanylhexyl)propane-2-sulfonamide
CID 106090471

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide (CID 104922278) is 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide is CSCCCCCNS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide?
The InChIKey is CQXVPDGDCSUQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO2S2/c1-12-6-4-2-3-5-9-13(10,11)7-8/h9H,2-7H2,1H3.
What are the key properties of 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide?
1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide has a molecular weight of 290.25 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide is sourced from PubChem (CID 104922278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).