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

C26H31FN4O3S2 — CID 129141324

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

(4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 129141324) has the molecular formula C26H31FN4O3S2 and a molecular weight of 530.69 g/mol. Its IUPAC name is (4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• PubChem CID: 129141324
• Molecular Formula: C26H31FN4O3S2
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.18
• IUPAC Name: (4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• SMILES: CN1CCC(c2cc(CF)ccc2[C@@H]2CC(C)(C)Oc3cc(S(=O)(=O)Nc4ncns4)ccc32)CC1
• InChI: InChI=1S/C26H31FN4O3S2/c1-26(2)14-23(20-6-4-17(15-27)12-22(20)18-8-10-31(3)11-9-18)21-7-5-19(13-24(21)34-26)36(32,33)30-25-28-16-29-35-25/h4-7,12-13,16,18,23H,8-11,14-15H2,1-3H3,(H,28,29,30)/t23-/m0/s1
• InChIKey: VUOQLIKVHOUWHH-QHCPKHFHSA-N
• XLogP: 5.31
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (CID 129141324) is (4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

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

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

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

The InChIKey is VUOQLIKVHOUWHH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31FN4O3S2/c1-26(2)14-23(20-6-4-17(15-27)12-22(20)18-8-10-31(3)11-9-18)21-7-5-19(13-24(21)34-26)36(32,33)30-25-28-16-29-35-25/h4-7,12-13,16,18,23H,8-11,14-15H2,1-3H3,(H,28,29,30)/t23-/m0/s1.

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

(4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 530.69 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-(fluoromethyl)-2-(1-methylpiperidin-4-yl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 129141324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).