1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide

C16H27N3O2S2 — CID 32775020

IUPAC1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
SMILESCN(Cn1cc(S(=O)(=O)N(C)C)ccc1=S)C1CCCCCC1
InChIInChI=1S/C16H27N3O2S2/c1-17(2)23(20,21)15-10-11-16(22)19(12-15)13-18(3)14-8-6-4-5-7-9-14/h10-12,14H,4-9,13H2,1-3H3
InChIKeyCBWCXOQBNLONDL-UHFFFAOYSA-N
MW357.55 g/mol
LogP3.08
Rot. Bonds5

About 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide

1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide (PubChem CID 32775020) has the molecular formula C16H27N3O2S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide.

Molecular Properties

Compound Name1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
PubChem CID32775020
Molecular FormulaC16H27N3O2S2
Molecular Weight357.55 g/mol
Exact Mass357.15
IUPAC Name1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
SMILESCN(Cn1cc(S(=O)(=O)N(C)C)ccc1=S)C1CCCCCC1
InChIInChI=1S/C16H27N3O2S2/c1-17(2)23(20,21)15-10-11-16(22)19(12-15)13-18(3)14-8-6-4-5-7-9-14/h10-12,14H,4-9,13H2,1-3H3
InChIKeyCBWCXOQBNLONDL-UHFFFAOYSA-N
XLogP3.08
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
The IUPAC name of 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide (CID 32775020) is 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide.
What is the SMILES notation for 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
The canonical SMILES for 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide is CN(Cn1cc(S(=O)(=O)N(C)C)ccc1=S)C1CCCCCC1.
What is the InChIKey of 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
The InChIKey is CBWCXOQBNLONDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S2/c1-17(2)23(20,21)15-10-11-16(22)19(12-15)13-18(3)14-8-6-4-5-7-9-14/h10-12,14H,4-9,13H2,1-3H3.
What are the key properties of 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide has a molecular weight of 357.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide is sourced from PubChem (CID 32775020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).