2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline

C17H19N3O2S — CID 100665504

IUPAC2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1nn(C)c2ccccc12
InChIInChI=1S/C17H19N3O2S/c1-3-23(21,22)17-11-7-5-9-14(17)18-12-15-13-8-4-6-10-16(13)20(2)19-15/h4-11,18H,3,12H2,1-2H3
InChIKeyUGOIGXPAVNLCTM-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.98
Rot. Bonds5

About 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline

2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline (PubChem CID 100665504) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline
PubChem CID100665504
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1nn(C)c2ccccc12
InChIInChI=1S/C17H19N3O2S/c1-3-23(21,22)17-11-7-5-9-14(17)18-12-15-13-8-4-6-10-16(13)20(2)19-15/h4-11,18H,3,12H2,1-2H3
InChIKeyUGOIGXPAVNLCTM-UHFFFAOYSA-N
XLogP2.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline?
The IUPAC name of 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline (CID 100665504) is 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline?
The canonical SMILES for 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline is CCS(=O)(=O)c1ccccc1NCc1nn(C)c2ccccc12.
What is the InChIKey of 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline?
The InChIKey is UGOIGXPAVNLCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-23(21,22)17-11-7-5-9-14(17)18-12-15-13-8-4-6-10-16(13)20(2)19-15/h4-11,18H,3,12H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline?
2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline has a molecular weight of 329.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(1-methylindazol-3-yl)methyl]aniline is sourced from PubChem (CID 100665504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).