(4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide

C27H19F5N2O3S — CID 126649868

IUPAC(4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H19F5N2O3S/c28-18-7-4-16(5-8-18)23-14-17(27(30,31)32)6-10-20(23)21-12-13-37-24-15-19(9-11-22(21)24)38(35,36)34-26-3-1-2-25(29)33-26/h1-11,14-15,21H,12-13H2,(H,33,34)/t21-/m0/s1
InChIKeyDVWXIXNBOVVUMM-NRFANRHFSA-N
MW546.52 g/mol
LogP6.76
Rot. Bonds5

About (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126649868) has the molecular formula C27H19F5N2O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126649868
Molecular FormulaC27H19F5N2O3S
Molecular Weight546.52 g/mol
Exact Mass546.10
IUPAC Name(4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H19F5N2O3S/c28-18-7-4-16(5-8-18)23-14-17(27(30,31)32)6-10-20(23)21-12-13-37-24-15-19(9-11-22(21)24)38(35,36)34-26-3-1-2-25(29)33-26/h1-11,14-15,21H,12-13H2,(H,33,34)/t21-/m0/s1
InChIKeyDVWXIXNBOVVUMM-NRFANRHFSA-N
XLogP6.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 126650125
CID 126650125
CID 126668525
CID 126668525
CID 126668685
CID 126668685
CID 126668889
CID 126668889
CID 135193621
CID 135193621
CID 135193625
CID 135193625
CID 126650543
CID 126650543
CID 126668526
CID 126668526
CID 126668688
CID 126668688
CID 126668696
CID 126668696
CID 126668725
CID 126668725
CID 126668796
CID 126668796

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126649868) is (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1.
What is the InChIKey of (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DVWXIXNBOVVUMM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H19F5N2O3S/c28-18-7-4-16(5-8-18)23-14-17(27(30,31)32)6-10-20(23)21-12-13-37-24-15-19(9-11-22(21)24)38(35,36)34-26-3-1-2-25(29)33-26/h1-11,14-15,21H,12-13H2,(H,33,34)/t21-/m0/s1.
What are the key properties of (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 546.52 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126649868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).