(4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

C26H29F3N4O3S2 — CID 129133015

About (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

(4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 129133015) has the molecular formula C26H29F3N4O3S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• PubChem CID: 129133015
• Molecular Formula: C26H29F3N4O3S2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.16
• IUPAC Name: (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• SMILES: CN1CCC(c2cc(C(F)(F)F)ccc2[C@@H]2CC(C)(C)Oc3cc(S(=O)(=O)Nc4ncns4)ccc32)CC1
• InChI: InChI=1S/C26H29F3N4O3S2/c1-25(2)14-22(19-6-4-17(26(27,28)29)12-21(19)16-8-10-33(3)11-9-16)20-7-5-18(13-23(20)36-25)38(34,35)32-24-30-15-31-37-24/h4-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H,30,31,32)/t22-/m0/s1
• InChIKey: CNWDQSWKSBZVOY-QFIPXVFZSA-N
• XLogP: 5.86
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The IUPAC name of (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (CID 129133015) is (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

What is the SMILES notation for (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The canonical SMILES for (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is CN1CCC(c2cc(C(F)(F)F)ccc2[C@@H]2CC(C)(C)Oc3cc(S(=O)(=O)Nc4ncns4)ccc32)CC1.

What is the InChIKey of (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The InChIKey is CNWDQSWKSBZVOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29F3N4O3S2/c1-25(2)14-22(19-6-4-17(26(27,28)29)12-21(19)16-8-10-33(3)11-9-16)20-7-5-18(13-23(20)36-25)38(34,35)32-24-30-15-31-37-24/h4-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H,30,31,32)/t22-/m0/s1.

What are the key properties of (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

(4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 566.67 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,2-dimethyl-4-[2-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 129133015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).