N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide

C21H16ClF4N3O4S — CID 123968630

IUPACN-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
SMILESNCc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16ClF4N3O4S/c22-16-2-1-3-17(23)19(16)20(30)28-13-5-4-12(11-27)18(10-13)29-34(31,32)15-8-6-14(7-9-15)33-21(24,25)26/h1-10,29H,11,27H2,(H,28,30)
InChIKeyBTTSZHSCBQEASS-UHFFFAOYSA-N
MW517.89 g/mol
LogP4.89
Rot. Bonds7

About N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide

N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide (PubChem CID 123968630) has the molecular formula C21H16ClF4N3O4S and a molecular weight of 517.89 g/mol. Its IUPAC name is N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
PubChem CID123968630
Molecular FormulaC21H16ClF4N3O4S
Molecular Weight517.89 g/mol
Exact Mass517.05
IUPAC NameN-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
SMILESNCc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16ClF4N3O4S/c22-16-2-1-3-17(23)19(16)20(30)28-13-5-4-12(11-27)18(10-13)29-34(31,32)15-8-6-14(7-9-15)33-21(24,25)26/h1-10,29H,11,27H2,(H,28,30)
InChIKeyBTTSZHSCBQEASS-UHFFFAOYSA-N
XLogP4.89
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.89
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide (CID 123968630) is N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide is NCc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
The InChIKey is BTTSZHSCBQEASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O4S/c22-16-2-1-3-17(23)19(16)20(30)28-13-5-4-12(11-27)18(10-13)29-34(31,32)15-8-6-14(7-9-15)33-21(24,25)26/h1-10,29H,11,27H2,(H,28,30).
What are the key properties of N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide has a molecular weight of 517.89 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 123968630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).