1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide

C23H28FN3O2S3 — CID 154339536

About 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide

1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 154339536) has the molecular formula C23H28FN3O2S3 and a molecular weight of 493.70 g/mol. Its IUPAC name is 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide
• PubChem CID: 154339536
• Molecular Formula: C23H28FN3O2S3
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.13
• IUPAC Name: 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide
• SMILES: CC1=CC=CC(F)C1(CCCCCNc1nc2c(s1)CCSc1ccccc1-2)S(N)(=O)=O
• InChI: InChI=1S/C23H28FN3O2S3/c1-16-8-7-11-20(24)23(16,32(25,28)29)13-5-2-6-14-26-22-27-21-17-9-3-4-10-18(17)30-15-12-19(21)31-22/h3-4,7-11,20H,2,5-6,12-15H2,1H3,(H,26,27)(H2,25,28,29)
• InChIKey: KMJDRGQSJCNSGF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	5.31
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 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide?

The IUPAC name of 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide (CID 154339536) is 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide.

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

The canonical SMILES for 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide is CC1=CC=CC(F)C1(CCCCCNc1nc2c(s1)CCSc1ccccc1-2)S(N)(=O)=O.

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

The InChIKey is KMJDRGQSJCNSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S3/c1-16-8-7-11-20(24)23(16,32(25,28)29)13-5-2-6-14-26-22-27-21-17-9-3-4-10-18(17)30-15-12-19(21)31-22/h3-4,7-11,20H,2,5-6,12-15H2,1H3,(H,26,27)(H2,25,28,29).

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

1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 493.70 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 154339536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).