4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide

C25H29ClN2O4S2 — CID 16938850

About 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide

4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 16938850) has the molecular formula C25H29ClN2O4S2 and a molecular weight of 521.10 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 16938850
• Molecular Formula: C25H29ClN2O4S2
• Molecular Weight: 521.10 g/mol
• Exact Mass: 520.13
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
• SMILES: CC(C)c1cccc2sc(N(CC3CCCO3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C25H29ClN2O4S2/c1-17(2)21-7-3-8-22-24(21)27-25(33-22)28(16-19-6-4-14-32-19)23(29)9-5-15-34(30,31)20-12-10-18(26)11-13-20/h3,7-8,10-13,17,19H,4-6,9,14-16H2,1-2H3
• InChIKey: BBJGIVVRMSCDSS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.10
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (CID 16938850) is 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is CC(C)c1cccc2sc(N(CC3CCCO3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is BBJGIVVRMSCDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4S2/c1-17(2)21-7-3-8-22-24(21)27-25(33-22)28(16-19-6-4-14-32-19)23(29)9-5-15-34(30,31)20-12-10-18(26)11-13-20/h3,7-8,10-13,17,19H,4-6,9,14-16H2,1-2H3.

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 521.10 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 16938850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).