3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

C20H19Cl2N3O3S2 — CID 2004246

IUPAC3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1
InChIInChI=1S/C20H19Cl2N3O3S2/c1-30(27,28)25-10-8-24(9-11-25)15-5-3-14(4-6-15)23-20(26)19-18(22)16-7-2-13(21)12-17(16)29-19/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyKZZLSJZRHUHCLE-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.54
Rot. Bonds4

About 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2004246) has the molecular formula C20H19Cl2N3O3S2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID2004246
Molecular FormulaC20H19Cl2N3O3S2
Molecular Weight484.43 g/mol
Exact Mass483.02
IUPAC Name3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1
InChIInChI=1S/C20H19Cl2N3O3S2/c1-30(27,28)25-10-8-24(9-11-25)15-5-3-14(4-6-15)23-20(26)19-18(22)16-7-2-13(21)12-17(16)29-19/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyKZZLSJZRHUHCLE-UHFFFAOYSA-N
XLogP4.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 5026183
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17118271
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 30490845
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17092359
5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 3266339
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3534292
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860
2-(2,4-dichlorophenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 5024260

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 2004246) is 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1.
What is the InChIKey of 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KZZLSJZRHUHCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S2/c1-30(27,28)25-10-8-24(9-11-25)15-5-3-14(4-6-15)23-20(26)19-18(22)16-7-2-13(21)12-17(16)29-19/h2-7,12H,8-11H2,1H3,(H,23,26).
What are the key properties of 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 484.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2004246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).