N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

C29H34ClN5O3S2 — CID 121045881

About N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121045881) has the molecular formula C29H34ClN5O3S2 and a molecular weight of 600.21 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121045881
• Molecular Formula: C29H34ClN5O3S2
• Molecular Weight: 600.21 g/mol
• Exact Mass: 599.18
• IUPAC Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCN2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1.Cl
• InChI: InChI=1S/C29H33N5O3S2.ClH/c1-20-8-11-23(12-9-20)39(36,37)32-25-7-5-4-6-24(25)28(35)30-14-15-33-16-18-34(19-17-33)29-31-27-22(3)21(2)10-13-26(27)38-29;/h4-13,32H,14-19H2,1-3H3,(H,30,35);1H
• InChIKey: JNPSZQDZXKPKFH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.21
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 121045881) is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCN2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1.Cl.

What is the InChIKey of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is JNPSZQDZXKPKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2.ClH/c1-20-8-11-23(12-9-20)39(36,37)32-25-7-5-4-6-24(25)28(35)30-14-15-33-16-18-34(19-17-33)29-31-27-22(3)21(2)10-13-26(27)38-29;/h4-13,32H,14-19H2,1-3H3,(H,30,35);1H.

What are the key properties of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 600.21 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121045881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).