N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide

C19H24ClN3O3S2 — CID 53076889

IUPACN-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O3S2/c1-2-3-9-21-19(24)18-17(8-14-27-18)28(25,26)23-12-10-22(11-13-23)16-6-4-15(20)5-7-16/h4-8,14H,2-3,9-13H2,1H3,(H,21,24)
InChIKeyRZPUNKCGVUZFEV-UHFFFAOYSA-N
MW442.01 g/mol
LogP3.44
Rot. Bonds7

About N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide

N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (PubChem CID 53076889) has the molecular formula C19H24ClN3O3S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
PubChem CID53076889
Molecular FormulaC19H24ClN3O3S2
Molecular Weight442.01 g/mol
Exact Mass441.09
IUPAC NameN-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O3S2/c1-2-3-9-21-19(24)18-17(8-14-27-18)28(25,26)23-12-10-22(11-13-23)16-6-4-15(20)5-7-16/h4-8,14H,2-3,9-13H2,1H3,(H,21,24)
InChIKeyRZPUNKCGVUZFEV-UHFFFAOYSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076901
N-(3-butoxypropyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338664
N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 78871188
N-[3-(methylamino)propyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide;hydrochloride
CID 119431684
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3796308
N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27374929
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
N-cycloheptyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 27374234
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propylbenzamide
CID 27256223
N-cyclooctyl-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27375055
N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076832

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The IUPAC name of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (CID 53076889) is N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The canonical SMILES for N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is CCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The InChIKey is RZPUNKCGVUZFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S2/c1-2-3-9-21-19(24)18-17(8-14-27-18)28(25,26)23-12-10-22(11-13-23)16-6-4-15(20)5-7-16/h4-8,14H,2-3,9-13H2,1H3,(H,21,24).
What are the key properties of N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide has a molecular weight of 442.01 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 53076889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).