N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C14H13F3N2O2S — CID 75415095

IUPACN-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)11-4-2-6-13(8-11)22(20,21)19-9-10-3-1-5-12(18)7-10/h1-8,19H,9,18H2
InChIKeyLXJJUIYFURQUIR-UHFFFAOYSA-N
MW330.33 g/mol
LogP2.77
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 75415095) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID75415095
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC NameN-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)11-4-2-6-13(8-11)22(20,21)19-9-10-3-1-5-12(18)7-10/h1-8,19H,9,18H2
InChIKeyLXJJUIYFURQUIR-UHFFFAOYSA-N
XLogP2.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-[(3-bromo-5-chlorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433892
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55914407
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3781688
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434226
3,4-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 47009155
N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433996

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 75415095) is N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is Nc1cccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LXJJUIYFURQUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c15-14(16,17)11-4-2-6-13(8-11)22(20,21)19-9-10-3-1-5-12(18)7-10/h1-8,19H,9,18H2.
What are the key properties of N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 330.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 75415095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).