3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C12H17F3N2O2S — CID 79889503

IUPAC3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-8-6-10(16)9(2)11(7-8)20(18,19)17(3)5-4-12(13,14)15/h6-7H,4-5,16H2,1-3H3
InChIKeyNFWXENLQQJFOSV-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.46
Rot. Bonds4

About 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 79889503) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID79889503
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-8-6-10(16)9(2)11(7-8)20(18,19)17(3)5-4-12(13,14)15/h6-7H,4-5,16H2,1-3H3
InChIKeyNFWXENLQQJFOSV-UHFFFAOYSA-N
XLogP2.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 79889503) is 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1.
What is the InChIKey of 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is NFWXENLQQJFOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-8-6-10(16)9(2)11(7-8)20(18,19)17(3)5-4-12(13,14)15/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,2,5-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 79889503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).