2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate

C29H37N3O9S — CID 22281920

IUPAC2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate
SMILESCOCCOCN(c1c(-c2ccc3c(c2)OCO3)c(OCCOC(C)=O)nn1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H37N3O9S/c1-20(33)38-15-16-39-27-26(21-7-12-24-25(17-21)41-19-40-24)28(31(5)30-27)32(18-37-14-13-36-6)42(34,35)23-10-8-22(9-11-23)29(2,3)4/h7-12,17H,13-16,18-19H2,1-6H3
InChIKeyBDDVZIUYIYNNDN-UHFFFAOYSA-N
MW603.69 g/mol
LogP3.87
Rot. Bonds13

About 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate

2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate (PubChem CID 22281920) has the molecular formula C29H37N3O9S and a molecular weight of 603.69 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate
PubChem CID22281920
Molecular FormulaC29H37N3O9S
Molecular Weight603.69 g/mol
Exact Mass603.23
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate
SMILESCOCCOCN(c1c(-c2ccc3c(c2)OCO3)c(OCCOC(C)=O)nn1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H37N3O9S/c1-20(33)38-15-16-39-27-26(21-7-12-24-25(17-21)41-19-40-24)28(31(5)30-27)32(18-37-14-13-36-6)42(34,35)23-10-8-22(9-11-23)29(2,3)4/h7-12,17H,13-16,18-19H2,1-6H3
InChIKeyBDDVZIUYIYNNDN-UHFFFAOYSA-N
XLogP3.87
TPSA127.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate (CID 22281920) is 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate is COCCOCN(c1c(-c2ccc3c(c2)OCO3)c(OCCOC(C)=O)nn1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate?
The InChIKey is BDDVZIUYIYNNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O9S/c1-20(33)38-15-16-39-27-26(21-7-12-24-25(17-21)41-19-40-24)28(31(5)30-27)32(18-37-14-13-36-6)42(34,35)23-10-8-22(9-11-23)29(2,3)4/h7-12,17H,13-16,18-19H2,1-6H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate?
2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate has a molecular weight of 603.69 g/mol, XLogP of 3.87, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethoxymethyl)amino]-1-methylpyrazol-3-yl]oxyethyl acetate is sourced from PubChem (CID 22281920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).