N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C24H24N2O3S2 — CID 100731983

About N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100731983) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100731983
• Molecular Formula: C24H24N2O3S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.12
• IUPAC Name: N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2)cc1
• InChI: InChI=1S/C24H24N2O3S2/c1-16(2)26-21-14-13-20(15-22(21)30-24(26)27)31(28,29)25-23(18-7-5-4-6-8-18)19-11-9-17(3)10-12-19/h4-16,23,25H,1-3H3/t23-/m1/s1
• InChIKey: AXHJNLNKXKUZFQ-HSZRJFAPSA-N
• XLogP: 5.02
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100731983) is N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is Cc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2)cc1.

What is the InChIKey of N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?

The InChIKey is AXHJNLNKXKUZFQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-16(2)26-21-14-13-20(15-22(21)30-24(26)27)31(28,29)25-23(18-7-5-4-6-8-18)19-11-9-17(3)10-12-19/h4-16,23,25H,1-3H3/t23-/m1/s1.

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

N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 452.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100731983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).