N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C23H21ClN2O3S3 — CID 100732919

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100732919) has the molecular formula C23H21ClN2O3S3 and a molecular weight of 505.09 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100732919
• Molecular Formula: C23H21ClN2O3S3
• Molecular Weight: 505.09 g/mol
• Exact Mass: 504.04
• IUPAC Name: N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• SMILES: CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)ccc21
• InChI: InChI=1S/C23H21ClN2O3S3/c1-15(2)26-20-12-11-18(13-22(20)31-23(26)27)32(28,29)25-19-5-3-4-6-21(19)30-14-16-7-9-17(24)10-8-16/h3-13,15,25H,14H2,1-2H3
• InChIKey: HCEPRCPPRYUWHZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.09
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100732919) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)ccc21.

What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?

The InChIKey is HCEPRCPPRYUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S3/c1-15(2)26-20-12-11-18(13-22(20)31-23(26)27)32(28,29)25-19-5-3-4-6-21(19)30-14-16-7-9-17(24)10-8-16/h3-13,15,25H,14H2,1-2H3.

What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 505.09 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100732919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).