5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide

C12H16F3N3O2S — CID 79900413

IUPAC5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide
SMILESCc1c(N(CC(F)(F)F)C2CC2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H16F3N3O2S/c1-7-10(4-8(16)5-11(7)21(17,19)20)18(9-2-3-9)6-12(13,14)15/h4-5,9H,2-3,6,16H2,1H3,(H2,17,19,20)
InChIKeyRDSPRPROLVKLDJ-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.76
Rot. Bonds4

About 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide

5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide (PubChem CID 79900413) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide
PubChem CID79900413
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide
SMILESCc1c(N(CC(F)(F)F)C2CC2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H16F3N3O2S/c1-7-10(4-8(16)5-11(7)21(17,19)20)18(9-2-3-9)6-12(13,14)15/h4-5,9H,2-3,6,16H2,1H3,(H2,17,19,20)
InChIKeyRDSPRPROLVKLDJ-UHFFFAOYSA-N
XLogP1.76
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonamide, 5-amino-N-ethyl-2-methyl-N-phenyl-
CID 96649
2,6-Diamino-N,N-dibutyltoluene-4-sulphonamide
CID 3018914
N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13062385
1,1,1-trifluoro-N-(2-methyl-5-piperidin-1-ylphenyl)methanesulfonamide
CID 20566039
N-[3-(diethylamino)-4-ethylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 20682704
N-[3-(diethylamino)-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 20682707
N-[3-(piperidin-4-ylamino)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 45377067
[5-(Diethylamino)-2-methylphenyl]-(trifluoromethylsulfonyl)azanide
CID 58663767
N-[5-(diethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 58663768
N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 89410868
N-methyl-3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)benzenesulfonamide
CID 141328252
N-[5-(dimethylamino)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 142857310

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide (CID 79900413) is 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide is Cc1c(N(CC(F)(F)F)C2CC2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide?
The InChIKey is RDSPRPROLVKLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-7-10(4-8(16)5-11(7)21(17,19)20)18(9-2-3-9)6-12(13,14)15/h4-5,9H,2-3,6,16H2,1H3,(H2,17,19,20).
What are the key properties of 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide?
5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide has a molecular weight of 323.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79900413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).