ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride

C27H35Cl2N5O6S2 — CID 44938909

About ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride

ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (PubChem CID 44938909) has the molecular formula C27H35Cl2N5O6S2 and a molecular weight of 660.65 g/mol. Its IUPAC name is ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• PubChem CID: 44938909
• Molecular Formula: C27H35Cl2N5O6S2
• Molecular Weight: 660.65 g/mol
• Exact Mass: 659.14
• IUPAC Name: ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(OC)ccc(Cl)c4s3)cc2)CC1.Cl
• InChI: InChI=1S/C27H34ClN5O6S2.ClH/c1-5-39-27(35)31-15-17-32(18-16-31)41(36,37)20-9-7-19(8-10-20)25(34)33(14-6-13-30(2)3)26-29-23-22(38-4)12-11-21(28)24(23)40-26;/h7-12H,5-6,13-18H2,1-4H3;1H
• InChIKey: YYKXBFSFTWOCNF-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 112.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The IUPAC name of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (CID 44938909) is ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The canonical SMILES for ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(OC)ccc(Cl)c4s3)cc2)CC1.Cl.

What is the InChIKey of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The InChIKey is YYKXBFSFTWOCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O6S2.ClH/c1-5-39-27(35)31-15-17-32(18-16-31)41(36,37)20-9-7-19(8-10-20)25(34)33(14-6-13-30(2)3)26-29-23-22(38-4)12-11-21(28)24(23)40-26;/h7-12H,5-6,13-18H2,1-4H3;1H.

What are the key properties of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 660.65 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 44938909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).