4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C28H22ClN5O3S2 — CID 3416007

About 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 3416007) has the molecular formula C28H22ClN5O3S2 and a molecular weight of 576.10 g/mol. Its IUPAC name is 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
• PubChem CID: 3416007
• Molecular Formula: C28H22ClN5O3S2
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.09
• IUPAC Name: 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
• SMILES: COc1ccccc1C=Nn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H22ClN5O3S2/c1-37-24-11-3-2-6-19(24)16-31-34-17-30-32-28(34)38-27-23-10-5-8-18-7-4-9-22(25(18)23)26(27)33-39(35,36)21-14-12-20(29)13-15-21/h2-17,26-27,33H,1H3
• InChIKey: UEPXSKPZNGRACX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 3416007) is 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is COc1ccccc1C=Nn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

The InChIKey is UEPXSKPZNGRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3S2/c1-37-24-11-3-2-6-19(24)16-31-34-17-30-32-28(34)38-27-23-10-5-8-18-7-4-9-22(25(18)23)26(27)33-39(35,36)21-14-12-20(29)13-15-21/h2-17,26-27,33H,1H3.

What are the key properties of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 576.10 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 3416007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).