N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C26H20N4O2S3 — CID 2345268

About N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 2345268) has the molecular formula C26H20N4O2S3 and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
• PubChem CID: 2345268
• Molecular Formula: C26H20N4O2S3
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.07
• IUPAC Name: N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
• SMILES: O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1nnc(Nc2ccccc2)s1)c1ccccc1
• InChI: InChI=1S/C26H20N4O2S3/c31-35(32,19-13-5-2-6-14-19)30-23-20-15-7-9-17-10-8-16-21(22(17)20)24(23)33-26-29-28-25(34-26)27-18-11-3-1-4-12-18/h1-16,23-24,30H,(H,27,28)/t23-,24-/m0/s1
• InChIKey: JOEWAEJWQJOEJN-ZEQRLZLVSA-N
• XLogP: 6.30
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

The IUPAC name of N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 2345268) is N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

What is the SMILES notation for N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

The canonical SMILES for N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1nnc(Nc2ccccc2)s1)c1ccccc1.

What is the InChIKey of N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

The InChIKey is JOEWAEJWQJOEJN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H20N4O2S3/c31-35(32,19-13-5-2-6-14-19)30-23-20-15-7-9-17-10-8-16-21(22(17)20)24(23)33-26-29-28-25(34-26)27-18-11-3-1-4-12-18/h1-16,23-24,30H,(H,27,28)/t23-,24-/m0/s1.

What are the key properties of N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?

N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 516.67 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 2345268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).