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

C26H22Cl3N3O3S2 — CID 17092359

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

3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 17092359) has the molecular formula C26H22Cl3N3O3S2 and a molecular weight of 594.97 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 17092359
• Molecular Formula: C26H22Cl3N3O3S2
• Molecular Weight: 594.97 g/mol
• Exact Mass: 593.02
• IUPAC Name: 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cc1
• InChI: InChI=1S/C26H22Cl3N3O3S2/c1-16-5-8-18(9-6-16)37(34,35)32-13-11-31(12-14-32)24-20(28)3-2-4-21(24)30-26(33)25-23(29)19-10-7-17(27)15-22(19)36-25/h2-10,15H,11-14H2,1H3,(H,30,33)
• InChIKey: FDNXMEULFTUEEL-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.97
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 17092359) is 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cc1.

What is the InChIKey of 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is FDNXMEULFTUEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O3S2/c1-16-5-8-18(9-6-16)37(34,35)32-13-11-31(12-14-32)24-20(28)3-2-4-21(24)30-26(33)25-23(29)19-10-7-17(27)15-22(19)36-25/h2-10,15H,11-14H2,1H3,(H,30,33).

What are the key properties of 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 594.97 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17092359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).