4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C23H23F4N5O3S2 — CID 135284070

IUPAC4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CCN(CC(F)(F)F)CC1c1ccc(F)cc1
InChIInChI=1S/C23H23F4N5O3S2/c24-16-3-1-15(2-4-16)20-12-31(13-23(25,26)27)8-9-32(20)19-7-10-35-21-11-17(5-6-18(19)21)37(33,34)30-22-28-14-29-36-22/h1-6,11,14,19-20H,7-10,12-13H2,(H,28,29,30)
InChIKeyOTRLXQVCEHGBKF-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.22
Rot. Bonds6

About 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284070) has the molecular formula C23H23F4N5O3S2 and a molecular weight of 557.60 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135284070
Molecular FormulaC23H23F4N5O3S2
Molecular Weight557.60 g/mol
Exact Mass557.12
IUPAC Name4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CCN(CC(F)(F)F)CC1c1ccc(F)cc1
InChIInChI=1S/C23H23F4N5O3S2/c24-16-3-1-15(2-4-16)20-12-31(13-23(25,26)27)8-9-32(20)19-7-10-35-21-11-17(5-6-18(19)21)37(33,34)30-22-28-14-29-36-22/h1-6,11,14,19-20H,7-10,12-13H2,(H,28,29,30)
InChIKeyOTRLXQVCEHGBKF-UHFFFAOYSA-N
XLogP4.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284070) is 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CCN(CC(F)(F)F)CC1c1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is OTRLXQVCEHGBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O3S2/c24-16-3-1-15(2-4-16)20-12-31(13-23(25,26)27)8-9-32(20)19-7-10-35-21-11-17(5-6-18(19)21)37(33,34)30-22-28-14-29-36-22/h1-6,11,14,19-20H,7-10,12-13H2,(H,28,29,30).
What are the key properties of 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 557.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).