4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C23H20ClF3N4O3S2 — CID 118425522

About 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 118425522) has the molecular formula C23H20ClF3N4O3S2 and a molecular weight of 557.02 g/mol. Its IUPAC name is 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 118425522
• Molecular Formula: C23H20ClF3N4O3S2
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.06
• IUPAC Name: 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCN(Cl)CC1
• InChI: InChI=1S/C23H20ClF3N4O3S2/c24-31-8-5-14(6-9-31)20-11-15(23(25,26)27)1-3-17(20)18-7-10-34-21-12-16(2-4-19(18)21)36(32,33)30-22-28-13-29-35-22/h1-5,11-13,18H,6-10H2,(H,28,29,30)
• InChIKey: QYTFMIHJCQXZBC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 118425522) is 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCN(Cl)CC1.

What is the InChIKey of 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is QYTFMIHJCQXZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S2/c24-31-8-5-14(6-9-31)20-11-15(23(25,26)27)1-3-17(20)18-7-10-34-21-12-16(2-4-19(18)21)36(32,33)30-22-28-13-29-35-22/h1-5,11-13,18H,6-10H2,(H,28,29,30).

What are the key properties of 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 557.02 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-chloro-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 118425522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).