4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C9H10ClF3N2O2S — CID 55176294

IUPAC4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H10ClF3N2O2S/c10-7-5-6(14)1-2-8(7)18(16,17)15-4-3-9(11,12)13/h1-2,5,15H,3-4,14H2
InChIKeyXQAGIPZDQIHGIJ-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.15
Rot. Bonds4

About 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide

4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 55176294) has the molecular formula C9H10ClF3N2O2S and a molecular weight of 302.71 g/mol. Its IUPAC name is 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID55176294
Molecular FormulaC9H10ClF3N2O2S
Molecular Weight302.71 g/mol
Exact Mass302.01
IUPAC Name4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H10ClF3N2O2S/c10-7-5-6(14)1-2-8(7)18(16,17)15-4-3-9(11,12)13/h1-2,5,15H,3-4,14H2
InChIKeyXQAGIPZDQIHGIJ-UHFFFAOYSA-N
XLogP2.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 55176294) is 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is XQAGIPZDQIHGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2S/c10-7-5-6(14)1-2-8(7)18(16,17)15-4-3-9(11,12)13/h1-2,5,15H,3-4,14H2.
What are the key properties of 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 302.71 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 55176294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).