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

C22H24FN5O5S3 — CID 135284096

IUPAC(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCS(=O)(=O)N1CCN([C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H24FN5O5S3/c1-35(29,30)27-9-10-28(20(13-27)15-2-4-16(23)5-3-15)19-8-11-33-21-12-17(6-7-18(19)21)36(31,32)26-22-24-14-25-34-22/h2-7,12,14,19-20H,8-11,13H2,1H3,(H,24,25,26)/t19-,20-/m0/s1
InChIKeyBAMXAWFLHDJYHA-PMACEKPBSA-N
MW553.66 g/mol
LogP2.62
Rot. Bonds6

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

(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284096) has the molecular formula C22H24FN5O5S3 and a molecular weight of 553.66 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135284096
Molecular FormulaC22H24FN5O5S3
Molecular Weight553.66 g/mol
Exact Mass553.09
IUPAC Name(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCS(=O)(=O)N1CCN([C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H24FN5O5S3/c1-35(29,30)27-9-10-28(20(13-27)15-2-4-16(23)5-3-15)19-8-11-33-21-12-17(6-7-18(19)21)36(31,32)26-22-24-14-25-34-22/h2-7,12,14,19-20H,8-11,13H2,1H3,(H,24,25,26)/t19-,20-/m0/s1
InChIKeyBAMXAWFLHDJYHA-PMACEKPBSA-N
XLogP2.62
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-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)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284096) is (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-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)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is CS(=O)(=O)N1CCN([C@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is BAMXAWFLHDJYHA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24FN5O5S3/c1-35(29,30)27-9-10-28(20(13-27)15-2-4-16(23)5-3-15)19-8-11-33-21-12-17(6-7-18(19)21)36(31,32)26-22-24-14-25-34-22/h2-7,12,14,19-20H,8-11,13H2,1H3,(H,24,25,26)/t19-,20-/m0/s1.
What are the key properties of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 553.66 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).