N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide

C25H25N3O4S2 — CID 25407589

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide (PubChem CID 25407589) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide
• PubChem CID: 25407589
• Molecular Formula: C25H25N3O4S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.13
• IUPAC Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)[C@H](C)c3nc4ccccc4s3)ccc2C)cc1
• InChI: InChI=1S/C25H25N3O4S2/c1-16-9-10-18(15-23(16)34(30,31)27-19-11-13-20(32-4)14-12-19)25(29)28(3)17(2)24-26-21-7-5-6-8-22(21)33-24/h5-15,17,27H,1-4H3/t17-/m1/s1
• InChIKey: FEYPKKBWOPDZOA-QGZVFWFLSA-N
• XLogP: 5.25
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide?

The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide (CID 25407589) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide.

What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide?

The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide is COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)[C@H](C)c3nc4ccccc4s3)ccc2C)cc1.

What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide?

The InChIKey is FEYPKKBWOPDZOA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-16-9-10-18(15-23(16)34(30,31)27-19-11-13-20(32-4)14-12-19)25(29)28(3)17(2)24-26-21-7-5-6-8-22(21)33-24/h5-15,17,27H,1-4H3/t17-/m1/s1.

What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide?

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide has a molecular weight of 495.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 25407589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).