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

C16H21N3O2S — CID 90613922

IUPAC1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCn1ncc2c1CCCC2
InChIInChI=1S/C16H21N3O2S/c20-22(21,13-14-6-2-1-3-7-14)18-10-11-19-16-9-5-4-8-15(16)12-17-19/h1-3,6-7,12,18H,4-5,8-11,13H2
InChIKeyQTLWDDZPNSVGKM-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.88
Rot. Bonds6

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

1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide (PubChem CID 90613922) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
PubChem CID90613922
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCn1ncc2c1CCCC2
InChIInChI=1S/C16H21N3O2S/c20-22(21,13-14-6-2-1-3-7-14)18-10-11-19-16-9-5-4-8-15(16)12-17-19/h1-3,6-7,12,18H,4-5,8-11,13H2
InChIKeyQTLWDDZPNSVGKM-UHFFFAOYSA-N
XLogP1.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.88
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-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide (CID 90613922) is 1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide is O=S(=O)(Cc1ccccc1)NCCn1ncc2c1CCCC2.
What is the InChIKey of 1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide?
The InChIKey is QTLWDDZPNSVGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c20-22(21,13-14-6-2-1-3-7-14)18-10-11-19-16-9-5-4-8-15(16)12-17-19/h1-3,6-7,12,18H,4-5,8-11,13H2.
What are the key properties of 1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide?
1-phenyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 1.88, 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-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 90613922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).