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

C22H21ClFN3O3S2 — CID 27374254

IUPACN-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21ClFN3O3S2/c23-19-4-2-1-3-16(19)15-25-22(28)21-20(9-14-31-21)32(29,30)27-12-10-26(11-13-27)18-7-5-17(24)6-8-18/h1-9,14H,10-13,15H2,(H,25,28)
InChIKeyXDLSHRXQCIAZSD-UHFFFAOYSA-N
MW494.01 g/mol
LogP3.98
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (PubChem CID 27374254) has the molecular formula C22H21ClFN3O3S2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
PubChem CID27374254
Molecular FormulaC22H21ClFN3O3S2
Molecular Weight494.01 g/mol
Exact Mass493.07
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21ClFN3O3S2/c23-19-4-2-1-3-16(19)15-25-22(28)21-20(9-14-31-21)32(29,30)27-12-10-26(11-13-27)18-7-5-17(24)6-8-18/h1-9,14H,10-13,15H2,(H,25,28)
InChIKeyXDLSHRXQCIAZSD-UHFFFAOYSA-N
XLogP3.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (CID 27374254) is N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is O=C(NCc1ccccc1Cl)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The InChIKey is XDLSHRXQCIAZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S2/c23-19-4-2-1-3-16(19)15-25-22(28)21-20(9-14-31-21)32(29,30)27-12-10-26(11-13-27)18-7-5-17(24)6-8-18/h1-9,14H,10-13,15H2,(H,25,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide has a molecular weight of 494.01 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 27374254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).