(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C21H24N2O7S — CID 55340942

IUPAC(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccc(OC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7S/c1-29-17-8-11-20(19(15-17)23(25)26)30-21(24)12-7-16-5-9-18(10-6-16)31(27,28)22-13-3-2-4-14-22/h5-6,8-11,15H,2-4,7,12-14H2,1H3
InChIKeyZLFFHPKLPRHLKO-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.32
Rot. Bonds8

About (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 55340942) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID55340942
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccc(OC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7S/c1-29-17-8-11-20(19(15-17)23(25)26)30-21(24)12-7-16-5-9-18(10-6-16)31(27,28)22-13-3-2-4-14-22/h5-6,8-11,15H,2-4,7,12-14H2,1H3
InChIKeyZLFFHPKLPRHLKO-UHFFFAOYSA-N
XLogP3.32
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633
(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 55465740
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130906
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 24505765
N-(4-methoxy-2-nitrophenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 26438465

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 55340942) is (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is COc1ccc(OC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is ZLFFHPKLPRHLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-29-17-8-11-20(19(15-17)23(25)26)30-21(24)12-7-16-5-9-18(10-6-16)31(27,28)22-13-3-2-4-14-22/h5-6,8-11,15H,2-4,7,12-14H2,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 448.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 55340942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).