2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide

C13H11F3N2O2S — CID 62809509

IUPAC2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide
SMILESNCc1ccccc1S(=O)(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-10-5-9(6-11(15)13(10)16)18-21(19,20)12-4-2-1-3-8(12)7-17/h1-6,18H,7,17H2
InChIKeyRTVQBBRGWICWJR-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.36
Rot. Bonds4

About 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide

2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide (PubChem CID 62809509) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide
PubChem CID62809509
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide
SMILESNCc1ccccc1S(=O)(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-10-5-9(6-11(15)13(10)16)18-21(19,20)12-4-2-1-3-8(12)7-17/h1-6,18H,7,17H2
InChIKeyRTVQBBRGWICWJR-UHFFFAOYSA-N
XLogP2.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 106060822
2-(aminomethyl)-N-(3,4,5-trifluorophenyl)pyridine-3-sulfonamide
CID 106594436
2-(aminomethyl)-N-(3-chlorophenyl)benzenesulfonamide
CID 106060498
2-(aminomethyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 16782068
2-(aminomethyl)-N-(5-fluoro-2-methylphenyl)benzenesulfonamide
CID 16781852
2-(aminomethyl)-N-(2-chloro-5-fluorophenyl)benzenesulfonamide
CID 106088506
2-(aminomethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115406487
2-(aminomethyl)-5-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061701
2-(aminomethyl)-5-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 106060604
2-amino-4-fluoro-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 62809639
N-[2-(aminomethyl)phenyl]-2,3,4-trifluorobenzenesulfonamide
CID 64894668
2-chloro-N-(3,4,5-trifluorophenyl)pyridine-3-sulfonamide
CID 62814206

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide (CID 62809509) is 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide is NCc1ccccc1S(=O)(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
The InChIKey is RTVQBBRGWICWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-10-5-9(6-11(15)13(10)16)18-21(19,20)12-4-2-1-3-8(12)7-17/h1-6,18H,7,17H2.
What are the key properties of 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide has a molecular weight of 316.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 62809509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).