4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

C12H14F3N3O5S2 — CID 174689558

IUPAC4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC23CN2CCO3)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O5S2/c13-12(14,15)24(19,20)10-5-8(25(16,21)22)1-2-9(10)17-6-11-7-18(11)3-4-23-11/h1-2,5,17H,3-4,6-7H2,(H2,16,21,22)
InChIKeyBYVHJHNTHRTUAM-UHFFFAOYSA-N
MW401.39 g/mol
LogP0.08
Rot. Bonds5

About 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 174689558) has the molecular formula C12H14F3N3O5S2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID174689558
Molecular FormulaC12H14F3N3O5S2
Molecular Weight401.39 g/mol
Exact Mass401.03
IUPAC Name4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC23CN2CCO3)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O5S2/c13-12(14,15)24(19,20)10-5-8(25(16,21)22)1-2-9(10)17-6-11-7-18(11)3-4-23-11/h1-2,5,17H,3-4,6-7H2,(H2,16,21,22)
InChIKeyBYVHJHNTHRTUAM-UHFFFAOYSA-N
XLogP0.08
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 174689558) is 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC23CN2CCO3)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is BYVHJHNTHRTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5S2/c13-12(14,15)24(19,20)10-5-8(25(16,21)22)1-2-9(10)17-6-11-7-18(11)3-4-23-11/h1-2,5,17H,3-4,6-7H2,(H2,16,21,22).
What are the key properties of 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 401.39 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 174689558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).