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

C24H22F4N2O5S2 — CID 126650210

IUPAC(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCS(=O)(=O)CCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C24H22F4N2O5S2/c1-36(31,32)12-10-15-13-16(24(26,27)28)5-7-18(15)19-9-11-35-21-14-17(6-8-20(19)21)37(33,34)30-23-4-2-3-22(25)29-23/h2-8,13-14,19H,9-12H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyXLIBREIDNGEPCQ-IBGZPJMESA-N
MW558.58 g/mol
LogP4.54
Rot. Bonds7

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

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126650210) has the molecular formula C24H22F4N2O5S2 and a molecular weight of 558.58 g/mol. Its IUPAC name is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126650210
Molecular FormulaC24H22F4N2O5S2
Molecular Weight558.58 g/mol
Exact Mass558.09
IUPAC Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCS(=O)(=O)CCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C24H22F4N2O5S2/c1-36(31,32)12-10-15-13-16(24(26,27)28)5-7-18(15)19-9-11-35-21-14-17(6-8-20(19)21)37(33,34)30-23-4-2-3-22(25)29-23/h2-8,13-14,19H,9-12H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyXLIBREIDNGEPCQ-IBGZPJMESA-N
XLogP4.54
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 126668889
CID 126668889
CID 135193621
CID 135193621
CID 156009730
CID 156009730
CID 126668526
CID 126668526
CID 126668958
CID 126668958
CID 135193629
CID 135193629
CID 126668720
CID 126668720
CID 126668844
CID 126668844
CID 156016304
CID 156016304
CID 126649757
CID 126649757
CID 126649841
CID 126649841
CID 126649868
CID 126649868

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126650210) is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is CS(=O)(=O)CCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21.
What is the InChIKey of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is XLIBREIDNGEPCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F4N2O5S2/c1-36(31,32)12-10-15-13-16(24(26,27)28)5-7-18(15)19-9-11-35-21-14-17(6-8-20(19)21)37(33,34)30-23-4-2-3-22(25)29-23/h2-8,13-14,19H,9-12H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 558.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylsulfonylethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126650210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).