(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate

C18H25N3O7S2 — CID 90953961

IUPAC(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate
SMILESCCn1nccc1OC(=O)c1ccc(S(C)(=O)=O)c(NCCOC)c1CS(C)(=O)=O
InChIInChI=1S/C18H25N3O7S2/c1-5-21-16(8-9-20-21)28-18(22)13-6-7-15(30(4,25)26)17(19-10-11-27-2)14(13)12-29(3,23)24/h6-9,19H,5,10-12H2,1-4H3
InChIKeyQNNLXBVZNYCASH-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.13
Rot. Bonds10

About (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate

(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate (PubChem CID 90953961) has the molecular formula C18H25N3O7S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate
PubChem CID90953961
Molecular FormulaC18H25N3O7S2
Molecular Weight459.55 g/mol
Exact Mass459.11
IUPAC Name(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate
SMILESCCn1nccc1OC(=O)c1ccc(S(C)(=O)=O)c(NCCOC)c1CS(C)(=O)=O
InChIInChI=1S/C18H25N3O7S2/c1-5-21-16(8-9-20-21)28-18(22)13-6-7-15(30(4,25)26)17(19-10-11-27-2)14(13)12-29(3,23)24/h6-9,19H,5,10-12H2,1-4H3
InChIKeyQNNLXBVZNYCASH-UHFFFAOYSA-N
XLogP1.13
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate (CID 90953961) is (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate is CCn1nccc1OC(=O)c1ccc(S(C)(=O)=O)c(NCCOC)c1CS(C)(=O)=O.
What is the InChIKey of (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate?
The InChIKey is QNNLXBVZNYCASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S2/c1-5-21-16(8-9-20-21)28-18(22)13-6-7-15(30(4,25)26)17(19-10-11-27-2)14(13)12-29(3,23)24/h6-9,19H,5,10-12H2,1-4H3.
What are the key properties of (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate?
(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate has a molecular weight of 459.55 g/mol, XLogP of 1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 90953961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).