N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide

C10H11F5N2O3S — CID 87313890

IUPACN-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide
SMILESCOc1c(N)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C10H11F5N2O3S/c1-20-8-6(16)3-5(9(11,12)10(13,14)15)4-7(8)17-21(2,18)19/h3-4,17H,16H2,1-2H3
InChIKeyQBSDQEWLUCOFPG-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.30
Rot. Bonds4

About N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide

N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide (PubChem CID 87313890) has the molecular formula C10H11F5N2O3S and a molecular weight of 334.27 g/mol. Its IUPAC name is N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide
PubChem CID87313890
Molecular FormulaC10H11F5N2O3S
Molecular Weight334.27 g/mol
Exact Mass334.04
IUPAC NameN-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide
SMILESCOc1c(N)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C10H11F5N2O3S/c1-20-8-6(16)3-5(9(11,12)10(13,14)15)4-7(8)17-21(2,18)19/h3-4,17H,16H2,1-2H3
InChIKeyQBSDQEWLUCOFPG-UHFFFAOYSA-N
XLogP2.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide (CID 87313890) is N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide is COc1c(N)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide?
The InChIKey is QBSDQEWLUCOFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5N2O3S/c1-20-8-6(16)3-5(9(11,12)10(13,14)15)4-7(8)17-21(2,18)19/h3-4,17H,16H2,1-2H3.
What are the key properties of N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide?
N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide has a molecular weight of 334.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 87313890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).