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

C28H31Cl2N5O3S2 — CID 121045133

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

4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 121045133) has the molecular formula C28H31Cl2N5O3S2 and a molecular weight of 620.63 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• PubChem CID: 121045133
• Molecular Formula: C28H31Cl2N5O3S2
• Molecular Weight: 620.63 g/mol
• Exact Mass: 619.12
• IUPAC Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• SMILES: CCc1cccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc12.Cl
• InChI: InChI=1S/C28H30ClN5O3S2.ClH/c1-2-20-4-3-5-25-26(20)31-28(38-25)34-18-16-33(17-19-34)15-14-30-27(35)21-6-10-23(11-7-21)32-39(36,37)24-12-8-22(29)9-13-24;/h3-13,32H,2,14-19H2,1H3,(H,30,35);1H
• InChIKey: GONANRWMWVDVBO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (CID 121045133) is 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

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

The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is CCc1cccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc12.Cl.

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

The InChIKey is GONANRWMWVDVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3S2.ClH/c1-2-20-4-3-5-25-26(20)31-28(38-25)34-18-16-33(17-19-34)15-14-30-27(35)21-6-10-23(11-7-21)32-39(36,37)24-12-8-22(29)9-13-24;/h3-13,32H,2,14-19H2,1H3,(H,30,35);1H.

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

4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride has a molecular weight of 620.63 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 121045133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).