4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide

C18H23F3N2O3S — CID 24946537

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NOCC1CC1)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c19-18(20,21)15-9-14(22-16-8-12-3-4-13(16)7-12)5-6-17(15)27(24,25)23-26-10-11-1-2-11/h5-6,9,11-13,16,22-23H,1-4,7-8,10H2
InChIKeyMWNZTBJPOZHBKG-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.93
Rot. Bonds7

About 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide

4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24946537) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24946537
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NOCC1CC1)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c19-18(20,21)15-9-14(22-16-8-12-3-4-13(16)7-12)5-6-17(15)27(24,25)23-26-10-11-1-2-11/h5-6,9,11-13,16,22-23H,1-4,7-8,10H2
InChIKeyMWNZTBJPOZHBKG-UHFFFAOYSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide (CID 24946537) is 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NOCC1CC1)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MWNZTBJPOZHBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c19-18(20,21)15-9-14(22-16-8-12-3-4-13(16)7-12)5-6-17(15)27(24,25)23-26-10-11-1-2-11/h5-6,9,11-13,16,22-23H,1-4,7-8,10H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide?
4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 404.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(cyclopropylmethoxy)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24946537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).