(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate

C16H16ClNO4S2 — CID 43036337

IUPAC(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1sccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C16H16ClNO4S2/c17-12-4-6-13(7-5-12)22-16(19)15-14(8-11-23-15)24(20,21)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2
InChIKeyBFXQJJALLPMBMP-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.80
Rot. Bonds4

About (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate

(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 43036337) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID43036337
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC Name(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1sccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C16H16ClNO4S2/c17-12-4-6-13(7-5-12)22-16(19)15-14(8-11-23-15)24(20,21)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2
InChIKeyBFXQJJALLPMBMP-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 55465740
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 37209168
[2-(4-chlorophenyl)morpholin-4-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55948021
[1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 17468679
methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
CID 46808049
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 42938513
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 134041709
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55588563
3-piperidin-1-ylsulfonyl-N,N-dipropylthiophene-2-carboxamide
CID 55524372

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate (CID 43036337) is (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate is O=C(Oc1ccc(Cl)cc1)c1sccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is BFXQJJALLPMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c17-12-4-6-13(7-5-12)22-16(19)15-14(8-11-23-15)24(20,21)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2.
What are the key properties of (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 385.89 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 43036337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).