5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide

C27H28ClN3O5S — CID 126415647

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide (PubChem CID 126415647) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
• PubChem CID: 126415647
• Molecular Formula: C27H28ClN3O5S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.14
• IUPAC Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
• SMILES: Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2Cl)c1C
• InChI: InChI=1S/C27H28ClN3O5S/c1-18-4-3-5-23(19(18)2)29-37(33,34)26-15-21(7-8-22(26)28)27(32)31-12-10-30(11-13-31)16-20-6-9-24-25(14-20)36-17-35-24/h3-9,14-15,29H,10-13,16-17H2,1-2H3
• InChIKey: FQHPTZUJOYIULZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide?

The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide (CID 126415647) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide.

What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide?

The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2Cl)c1C.

What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide?

The InChIKey is FQHPTZUJOYIULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-18-4-3-5-23(19(18)2)29-37(33,34)26-15-21(7-8-22(26)28)27(32)31-12-10-30(11-13-31)16-20-6-9-24-25(14-20)36-17-35-24/h3-9,14-15,29H,10-13,16-17H2,1-2H3.

What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide?

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide has a molecular weight of 542.06 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 126415647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).