(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C21H21F4N5O3S2 — CID 135352255

About (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135352255) has the molecular formula C21H21F4N5O3S2 and a molecular weight of 531.56 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 135352255
• Molecular Formula: C21H21F4N5O3S2
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.10
• IUPAC Name: (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1)CCO2
• InChI: InChI=1S/C21H21F4N5O3S2/c22-15-8-14-16(30-4-1-13(21(23,24)25)7-17(30)12-10-27-28-11-12)2-5-33-18(14)9-19(15)35(31,32)29-20-26-3-6-34-20/h3,6,8-11,13,16-17H,1-2,4-5,7H2,(H,26,29)(H,27,28)/t13-,16+,17+/m1/s1
• InChIKey: DUOKCOGPNIRJFD-COXVUDFISA-N
• XLogP: 4.65
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135352255) is (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1)CCO2.

What is the InChIKey of (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is DUOKCOGPNIRJFD-COXVUDFISA-N. The full InChI is InChI=1S/C21H21F4N5O3S2/c22-15-8-14-16(30-4-1-13(21(23,24)25)7-17(30)12-10-27-28-11-12)2-5-33-18(14)9-19(15)35(31,32)29-20-26-3-6-34-20/h3,6,8-11,13,16-17H,1-2,4-5,7H2,(H,26,29)(H,27,28)/t13-,16+,17+/m1/s1.

What are the key properties of (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 531.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135352255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).