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

C21H23F3N6O3S2 — CID 135352176

IUPAC(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)n1
InChIInChI=1S/C21H23F3N6O3S2/c1-29-7-5-16(27-29)18-10-13(21(22,23)24)4-8-30(18)17-6-9-33-19-11-14(2-3-15(17)19)35(31,32)28-20-25-12-26-34-20/h2-3,5,7,11-13,17-18H,4,6,8-10H2,1H3,(H,25,26,28)/t13-,17+,18+/m1/s1
InChIKeyUEKOJRIGDCFSSL-BVGQSLNGSA-N
MW528.58 g/mol
LogP3.91
Rot. Bonds5

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

(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135352176) has the molecular formula C21H23F3N6O3S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is (4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-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-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135352176
Molecular FormulaC21H23F3N6O3S2
Molecular Weight528.58 g/mol
Exact Mass528.12
IUPAC Name(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)n1
InChIInChI=1S/C21H23F3N6O3S2/c1-29-7-5-16(27-29)18-10-13(21(22,23)24)4-8-30(18)17-6-9-33-19-11-14(2-3-15(17)19)35(31,32)28-20-25-12-26-34-20/h2-3,5,7,11-13,17-18H,4,6,8-10H2,1H3,(H,25,26,28)/t13-,17+,18+/m1/s1
InChIKeyUEKOJRIGDCFSSL-BVGQSLNGSA-N
XLogP3.91
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-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-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135352176) is (4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-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-[(2S,4R)-2-(1-methylpyrazol-3-yl)-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-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)n1.
What is the InChIKey of (4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is UEKOJRIGDCFSSL-BVGQSLNGSA-N. The full InChI is InChI=1S/C21H23F3N6O3S2/c1-29-7-5-16(27-29)18-10-13(21(22,23)24)4-8-30(18)17-6-9-33-19-11-14(2-3-15(17)19)35(31,32)28-20-25-12-26-34-20/h2-3,5,7,11-13,17-18H,4,6,8-10H2,1H3,(H,25,26,28)/t13-,17+,18+/m1/s1.
What are the key properties of (4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 528.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135352176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).