N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

C28H32ClN5O4S2 — CID 121042642

About N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121042642) has the molecular formula C28H32ClN5O4S2 and a molecular weight of 602.18 g/mol. Its IUPAC name is N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121042642
• Molecular Formula: C28H32ClN5O4S2
• Molecular Weight: 602.18 g/mol
• Exact Mass: 601.16
• IUPAC Name: N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: COc1ccc2nc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(C)cc5)c4)CC3)sc2c1.Cl
• InChI: InChI=1S/C28H31N5O4S2.ClH/c1-20-6-9-24(10-7-20)39(35,36)31-22-5-3-4-21(18-22)27(34)29-12-13-32-14-16-33(17-15-32)28-30-25-11-8-23(37-2)19-26(25)38-28;/h3-11,18-19,31H,12-17H2,1-2H3,(H,29,34);1H
• InChIKey: RVVAZKHYFJEPAM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.18
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 121042642) is N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is COc1ccc2nc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(C)cc5)c4)CC3)sc2c1.Cl.

What is the InChIKey of N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is RVVAZKHYFJEPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S2.ClH/c1-20-6-9-24(10-7-20)39(35,36)31-22-5-3-4-21(18-22)27(34)29-12-13-32-14-16-33(17-15-32)28-30-25-11-8-23(37-2)19-26(25)38-28;/h3-11,18-19,31H,12-17H2,1-2H3,(H,29,34);1H.

What are the key properties of N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 602.18 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121042642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).