N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride

C26H26Cl2FN5O3S2 — CID 121041011

About N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride

N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121041011) has the molecular formula C26H26Cl2FN5O3S2 and a molecular weight of 610.56 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121041011
• Molecular Formula: C26H26Cl2FN5O3S2
• Molecular Weight: 610.56 g/mol
• Exact Mass: 609.08
• IUPAC Name: N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: Cl.O=C(NCCN1CCN(c2nc3c(Cl)cccc3s2)CC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H25ClFN5O3S2.ClH/c27-21-5-3-7-23-24(21)30-26(37-23)33-16-14-32(15-17-33)13-12-29-25(34)20-4-1-2-6-22(20)31-38(35,36)19-10-8-18(28)9-11-19;/h1-11,31H,12-17H2,(H,29,34);1H
• InChIKey: NYHUQNZTFPONMR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride (CID 121041011) is N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride is Cl.O=C(NCCN1CCN(c2nc3c(Cl)cccc3s2)CC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is NYHUQNZTFPONMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3S2.ClH/c27-21-5-3-7-23-24(21)30-26(37-23)33-16-14-32(15-17-33)13-12-29-25(34)20-4-1-2-6-22(20)31-38(35,36)19-10-8-18(28)9-11-19;/h1-11,31H,12-17H2,(H,29,34);1H.

What are the key properties of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride?

N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 610.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121041011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).