5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide

C18H32N2O4S — CID 95787517

IUPAC5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide
SMILESCCCCO[C@@H]1C[C@@H](N(C)Cc2ccc(S(=O)(=O)N(C)C)o2)C1(C)C
InChIInChI=1S/C18H32N2O4S/c1-7-8-11-23-16-12-15(18(16,2)3)20(6)13-14-9-10-17(24-14)25(21,22)19(4)5/h9-10,15-16H,7-8,11-13H2,1-6H3/t15-,16-/m1/s1
InChIKeyHLRUFXBBDBJCKU-HZPDHXFCSA-N
MW372.53 g/mol
LogP2.95
Rot. Bonds9

About 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide

5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide (PubChem CID 95787517) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide.

Molecular Properties

Compound Name5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide
PubChem CID95787517
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC Name5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide
SMILESCCCCO[C@@H]1C[C@@H](N(C)Cc2ccc(S(=O)(=O)N(C)C)o2)C1(C)C
InChIInChI=1S/C18H32N2O4S/c1-7-8-11-23-16-12-15(18(16,2)3)20(6)13-14-9-10-17(24-14)25(21,22)19(4)5/h9-10,15-16H,7-8,11-13H2,1-6H3/t15-,16-/m1/s1
InChIKeyHLRUFXBBDBJCKU-HZPDHXFCSA-N
XLogP2.95
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide?
The IUPAC name of 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide (CID 95787517) is 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide.
What is the SMILES notation for 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide?
The canonical SMILES for 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide is CCCCO[C@@H]1C[C@@H](N(C)Cc2ccc(S(=O)(=O)N(C)C)o2)C1(C)C.
What is the InChIKey of 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide?
The InChIKey is HLRUFXBBDBJCKU-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H32N2O4S/c1-7-8-11-23-16-12-15(18(16,2)3)20(6)13-14-9-10-17(24-14)25(21,22)19(4)5/h9-10,15-16H,7-8,11-13H2,1-6H3/t15-,16-/m1/s1.
What are the key properties of 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide?
5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide has a molecular weight of 372.53 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-methylamino]methyl]-N,N-dimethylfuran-2-sulfonamide is sourced from PubChem (CID 95787517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).