(4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C23H22F4N4O4S2 — CID 135284010

IUPAC(4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@](O)(C(F)(F)F)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H22F4N4O4S2/c24-15-3-1-14(2-4-15)19-12-22(32,23(25,26)27)8-9-31(19)18-7-10-35-20-11-16(5-6-17(18)20)37(33,34)30-21-28-13-29-36-21/h1-6,11,13,18-19,32H,7-10,12H2,(H,28,29,30)/t18-,19+,22+/m0/s1
InChIKeyZBXCHYXWNSEFHS-NNMXDRDESA-N
MW558.58 g/mol
LogP4.43
Rot. Bonds5

About (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284010) has the molecular formula C23H22F4N4O4S2 and a molecular weight of 558.58 g/mol. Its IUPAC name is (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135284010
Molecular FormulaC23H22F4N4O4S2
Molecular Weight558.58 g/mol
Exact Mass558.10
IUPAC Name(4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@](O)(C(F)(F)F)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H22F4N4O4S2/c24-15-3-1-14(2-4-15)19-12-22(32,23(25,26)27)8-9-31(19)18-7-10-35-20-11-16(5-6-17(18)20)37(33,34)30-21-28-13-29-36-21/h1-6,11,13,18-19,32H,7-10,12H2,(H,28,29,30)/t18-,19+,22+/m0/s1
InChIKeyZBXCHYXWNSEFHS-NNMXDRDESA-N
XLogP4.43
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284010) is (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@](O)(C(F)(F)F)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is ZBXCHYXWNSEFHS-NNMXDRDESA-N. The full InChI is InChI=1S/C23H22F4N4O4S2/c24-15-3-1-14(2-4-15)19-12-22(32,23(25,26)27)8-9-31(19)18-7-10-35-20-11-16(5-6-17(18)20)37(33,34)30-21-28-13-29-36-21/h1-6,11,13,18-19,32H,7-10,12H2,(H,28,29,30)/t18-,19+,22+/m0/s1.
What are the key properties of (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 558.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).