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

C28H31Cl2N5O4S2 — CID 121045137

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

4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 121045137) has the molecular formula C28H31Cl2N5O4S2 and a molecular weight of 636.63 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• PubChem CID: 121045137
• Molecular Formula: C28H31Cl2N5O4S2
• Molecular Weight: 636.63 g/mol
• Exact Mass: 635.12
• IUPAC Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• SMILES: CCOc1cccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc12.Cl
• InChI: InChI=1S/C28H30ClN5O4S2.ClH/c1-2-38-24-4-3-5-25-26(24)31-28(39-25)34-18-16-33(17-19-34)15-14-30-27(35)20-6-10-22(11-7-20)32-40(36,37)23-12-8-21(29)9-13-23;/h3-13,32H,2,14-19H2,1H3,(H,30,35);1H
• InChIKey: AXCLTJCOWMCUMS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (CID 121045137) is 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-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-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is CCOc1cccc2sc(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-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The InChIKey is AXCLTJCOWMCUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S2.ClH/c1-2-38-24-4-3-5-25-26(24)31-28(39-25)34-18-16-33(17-19-34)15-14-30-27(35)20-6-10-22(11-7-20)32-40(36,37)23-12-8-21(29)9-13-23;/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-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride has a molecular weight of 636.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 121045137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).