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

C22H22ClN3O3S2 — CID 27373545

IUPACN-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O3S2/c23-18-6-8-19(9-7-18)25-11-13-26(14-12-25)31(28,29)20-10-15-30-21(20)22(27)24-16-17-4-2-1-3-5-17/h1-10,15H,11-14,16H2,(H,24,27)
InChIKeyKSQZFQZYDMJWOI-UHFFFAOYSA-N
MW476.02 g/mol
LogP3.84
Rot. Bonds6

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

N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (PubChem CID 27373545) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
PubChem CID27373545
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC NameN-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O3S2/c23-18-6-8-19(9-7-18)25-11-13-26(14-12-25)31(28,29)20-10-15-30-21(20)22(27)24-16-17-4-2-1-3-5-17/h1-10,15H,11-14,16H2,(H,24,27)
InChIKeyKSQZFQZYDMJWOI-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The IUPAC name of N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide (CID 27373545) is N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is O=C(NCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
The InChIKey is KSQZFQZYDMJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c23-18-6-8-19(9-7-18)25-11-13-26(14-12-25)31(28,29)20-10-15-30-21(20)22(27)24-16-17-4-2-1-3-5-17/h1-10,15H,11-14,16H2,(H,24,27).
What are the key properties of N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide?
N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 27373545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).