4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene

C8H10F3N3O2S — CID 114958581

IUPAC4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene
SMILESNCc1ccc(NS(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-3-5(4-12)1-2-7(6)14-17(13,15)16/h1-3,14H,4,12H2,(H2,13,15,16)
InChIKeyQHTWLYKFGAZOIG-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.78
Rot. Bonds3

About 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene

4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene (PubChem CID 114958581) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene
PubChem CID114958581
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene
SMILESNCc1ccc(NS(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-3-5(4-12)1-2-7(6)14-17(13,15)16/h1-3,14H,4,12H2,(H2,13,15,16)
InChIKeyQHTWLYKFGAZOIG-UHFFFAOYSA-N
XLogP0.78
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene (CID 114958581) is 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene is NCc1ccc(NS(N)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene?
The InChIKey is QHTWLYKFGAZOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c9-8(10,11)6-3-5(4-12)1-2-7(6)14-17(13,15)16/h1-3,14H,4,12H2,(H2,13,15,16).
What are the key properties of 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene?
4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene has a molecular weight of 269.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 114958581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).