1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide

C17H20F3N3O2S — CID 72718590

IUPAC1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C17H20F3N3O2S/c18-17(19,20)16-14-8-4-5-9-15(14)23(22-16)11-10-21-26(24,25)12-13-6-2-1-3-7-13/h1-3,6-7,21H,4-5,8-12H2
InChIKeyBRPNDZKEBDNGMQ-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.90
Rot. Bonds6

About 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide

1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide (PubChem CID 72718590) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide
PubChem CID72718590
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C17H20F3N3O2S/c18-17(19,20)16-14-8-4-5-9-15(14)23(22-16)11-10-21-26(24,25)12-13-6-2-1-3-7-13/h1-3,6-7,21H,4-5,8-12H2
InChIKeyBRPNDZKEBDNGMQ-UHFFFAOYSA-N
XLogP2.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide (CID 72718590) is 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide is O=S(=O)(Cc1ccccc1)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is BRPNDZKEBDNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c18-17(19,20)16-14-8-4-5-9-15(14)23(22-16)11-10-21-26(24,25)12-13-6-2-1-3-7-13/h1-3,6-7,21H,4-5,8-12H2.
What are the key properties of 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide?
1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 387.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 72718590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).