(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate

C17H18N2O7S2 — CID 55465740

IUPAC(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O7S2/c1-25-12-5-6-14(13(11-12)19(21)22)26-17(20)16-15(7-10-27-16)28(23,24)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyGNAQDMNXGLFWRA-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.06
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate

(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 55465740) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID55465740
Molecular FormulaC17H18N2O7S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Name(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O7S2/c1-25-12-5-6-14(13(11-12)19(21)22)26-17(20)16-15(7-10-27-16)28(23,24)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyGNAQDMNXGLFWRA-UHFFFAOYSA-N
XLogP3.06
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 43036337
(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55340843
4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
CID 71941403
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
N-(4-methoxy-2-nitrophenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 26438465
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46486195
N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 60621527
piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate (CID 55465740) is (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate is COc1ccc(OC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is GNAQDMNXGLFWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-25-12-5-6-14(13(11-12)19(21)22)26-17(20)16-15(7-10-27-16)28(23,24)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 55465740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).