N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide

C21H23F2N3O2S3 — CID 89336414

About N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide

N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide (PubChem CID 89336414) has the molecular formula C21H23F2N3O2S3 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide
• PubChem CID: 89336414
• Molecular Formula: C21H23F2N3O2S3
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.09
• IUPAC Name: N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide
• SMILES: O=S(=O)(NCCCCNc1nc2c(s1)CCSc1ccccc1-2)C1=CCC(F)C=C1F
• InChI: InChI=1S/C21H23F2N3O2S3/c22-14-7-8-19(16(23)13-14)31(27,28)25-11-4-3-10-24-21-26-20-15-5-1-2-6-17(15)29-12-9-18(20)30-21/h1-2,5-6,8,13-14,25H,3-4,7,9-12H2,(H,24,26)
• InChIKey: IMSLZLCGRPUHCO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide?

The IUPAC name of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide (CID 89336414) is N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide.

What is the SMILES notation for N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide?

The canonical SMILES for N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide is O=S(=O)(NCCCCNc1nc2c(s1)CCSc1ccccc1-2)C1=CCC(F)C=C1F.

What is the InChIKey of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide?

The InChIKey is IMSLZLCGRPUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S3/c22-14-7-8-19(16(23)13-14)31(27,28)25-11-4-3-10-24-21-26-20-15-5-1-2-6-17(15)29-12-9-18(20)30-21/h1-2,5-6,8,13-14,25H,3-4,7,9-12H2,(H,24,26).

What are the key properties of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide?

N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 483.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 89336414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).