2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine

C13H25N3O2S — CID 103893977

IUPAC2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCc1nn(C)cc1CNCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-6-12-11(10-16(5)15-12)9-14-7-8-19(17,18)13(2,3)4/h10,14H,6-9H2,1-5H3
InChIKeyNWOQDVGEESLQEN-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.29
Rot. Bonds6

About 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine

2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 103893977) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID103893977
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCc1nn(C)cc1CNCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-6-12-11(10-16(5)15-12)9-14-7-8-19(17,18)13(2,3)4/h10,14H,6-9H2,1-5H3
InChIKeyNWOQDVGEESLQEN-UHFFFAOYSA-N
XLogP1.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
CID 103887705
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 112549169
2-tert-butylsulfonyl-N-[(2-ethylphenyl)methyl]ethanamine
CID 106723822
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]formamide
CID 112672097
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpentan-3-amine
CID 115885710
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 112549208
2-ethoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 114941443
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 115885749
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 102810436
2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 112549234

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine (CID 103893977) is 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine is CCc1nn(C)cc1CNCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is NWOQDVGEESLQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-6-12-11(10-16(5)15-12)9-14-7-8-19(17,18)13(2,3)4/h10,14H,6-9H2,1-5H3.
What are the key properties of 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 287.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103893977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).