1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine

C14H21N3O2S — CID 81194765

IUPAC1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1nn(CC)c2ccccc12
InChIInChI=1S/C14H21N3O2S/c1-3-11(15)9-20(18,19)10-13-12-7-5-6-8-14(12)17(4-2)16-13/h5-8,11H,3-4,9-10,15H2,1-2H3
InChIKeyNZOUWSNQQFZYQH-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.71
Rot. Bonds6

About 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine

1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine (PubChem CID 81194765) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine
PubChem CID81194765
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1nn(CC)c2ccccc12
InChIInChI=1S/C14H21N3O2S/c1-3-11(15)9-20(18,19)10-13-12-7-5-6-8-14(12)17(4-2)16-13/h5-8,11H,3-4,9-10,15H2,1-2H3
InChIKeyNZOUWSNQQFZYQH-UHFFFAOYSA-N
XLogP1.71
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine?
The IUPAC name of 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine (CID 81194765) is 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)Cc1nn(CC)c2ccccc12.
What is the InChIKey of 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine?
The InChIKey is NZOUWSNQQFZYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-11(15)9-20(18,19)10-13-12-7-5-6-8-14(12)17(4-2)16-13/h5-8,11H,3-4,9-10,15H2,1-2H3.
What are the key properties of 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine?
1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine has a molecular weight of 295.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).