2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide

C17H16F3N5O2S — CID 174572060

IUPAC2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide
SMILESNCc1ccccc1-n1nc(C(F)(F)F)cc1Nc1ccccc1S(N)(=O)=O
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)15-9-16(23-12-6-2-4-8-14(12)28(22,26)27)25(24-15)13-7-3-1-5-11(13)10-21/h1-9,23H,10,21H2,(H2,22,26,27)
InChIKeyNSDDLLFIBGIQHP-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.74
Rot. Bonds5

About 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide

2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide (PubChem CID 174572060) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide
PubChem CID174572060
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide
SMILESNCc1ccccc1-n1nc(C(F)(F)F)cc1Nc1ccccc1S(N)(=O)=O
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)15-9-16(23-12-6-2-4-8-14(12)28(22,26)27)25(24-15)13-7-3-1-5-11(13)10-21/h1-9,23H,10,21H2,(H2,22,26,27)
InChIKeyNSDDLLFIBGIQHP-UHFFFAOYSA-N
XLogP2.74
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide?
The IUPAC name of 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide (CID 174572060) is 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide is NCc1ccccc1-n1nc(C(F)(F)F)cc1Nc1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide?
The InChIKey is NSDDLLFIBGIQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c18-17(19,20)15-9-16(23-12-6-2-4-8-14(12)28(22,26)27)25(24-15)13-7-3-1-5-11(13)10-21/h1-9,23H,10,21H2,(H2,22,26,27).
What are the key properties of 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide?
2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide has a molecular weight of 411.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]benzenesulfonamide is sourced from PubChem (CID 174572060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).