5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide

C10H14F3N3O2S — CID 79896054

IUPAC5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
SMILESCc1c(NCCC(F)(F)F)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C10H14F3N3O2S/c1-6-8(16-3-2-10(11,12)13)4-7(14)5-9(6)19(15,17)18/h4-5,16H,2-3,14H2,1H3,(H2,15,17,18)
InChIKeyBGHSWRDBJMSPID-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.59
Rot. Bonds4

About 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide

5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide (PubChem CID 79896054) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
PubChem CID79896054
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
SMILESCc1c(NCCC(F)(F)F)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C10H14F3N3O2S/c1-6-8(16-3-2-10(11,12)13)4-7(14)5-9(6)19(15,17)18/h4-5,16H,2-3,14H2,1H3,(H2,15,17,18)
InChIKeyBGHSWRDBJMSPID-UHFFFAOYSA-N
XLogP1.59
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide (CID 79896054) is 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide is Cc1c(NCCC(F)(F)F)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide?
The InChIKey is BGHSWRDBJMSPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-6-8(16-3-2-10(11,12)13)4-7(14)5-9(6)19(15,17)18/h4-5,16H,2-3,14H2,1H3,(H2,15,17,18).
What are the key properties of 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide?
5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide has a molecular weight of 297.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide is sourced from PubChem (CID 79896054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).