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

C23H23F3N4O4S2 — CID 118418211

IUPAC4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1C1CCNCC1
InChIInChI=1S/C23H23F3N4O4S2/c24-23(25,26)15-1-4-19(18(11-15)14-5-8-27-9-6-14)34-20-7-10-33-21-12-16(2-3-17(20)21)36(31,32)30-22-28-13-29-35-22/h1-4,11-14,20,27H,5-10H2,(H,28,29,30)
InChIKeyDUMGJGXQLMLXMB-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.73
Rot. Bonds6

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

4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 118418211) has the molecular formula C23H23F3N4O4S2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID118418211
Molecular FormulaC23H23F3N4O4S2
Molecular Weight540.59 g/mol
Exact Mass540.11
IUPAC Name4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1C1CCNCC1
InChIInChI=1S/C23H23F3N4O4S2/c24-23(25,26)15-1-4-19(18(11-15)14-5-8-27-9-6-14)34-20-7-10-33-21-12-16(2-3-17(20)21)36(31,32)30-22-28-13-29-35-22/h1-4,11-14,20,27H,5-10H2,(H,28,29,30)
InChIKeyDUMGJGXQLMLXMB-UHFFFAOYSA-N
XLogP4.73
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 118418211) is 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1C1CCNCC1.
What is the InChIKey of 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DUMGJGXQLMLXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S2/c24-23(25,26)15-1-4-19(18(11-15)14-5-8-27-9-6-14)34-20-7-10-33-21-12-16(2-3-17(20)21)36(31,32)30-22-28-13-29-35-22/h1-4,11-14,20,27H,5-10H2,(H,28,29,30).
What are the key properties of 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 540.59 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 118418211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).