N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide

C23H27Cl2N3O4S2 — CID 43995004

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 43995004) has the molecular formula C23H27Cl2N3O4S2 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide
• PubChem CID: 43995004
• Molecular Formula: C23H27Cl2N3O4S2
• Molecular Weight: 544.53 g/mol
• Exact Mass: 543.08
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(OC)ccc(Cl)c2s1
• InChI: InChI=1S/C23H27Cl2N3O4S2/c1-4-27(5-2)13-14-28(23-26-21-19(32-3)11-10-18(25)22(21)33-23)20(29)12-15-34(30,31)17-8-6-16(24)7-9-17/h6-11H,4-5,12-15H2,1-3H3
• InChIKey: BEXZSMNRSONSLG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide (CID 43995004) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(OC)ccc(Cl)c2s1.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide?

The InChIKey is BEXZSMNRSONSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S2/c1-4-27(5-2)13-14-28(23-26-21-19(32-3)11-10-18(25)22(21)33-23)20(29)12-15-34(30,31)17-8-6-16(24)7-9-17/h6-11H,4-5,12-15H2,1-3H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 544.53 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 43995004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).