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

C25H22F4N2O5S — CID 126668720

IUPAC(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1O[C@H]1CCOC1
InChIInChI=1S/C25H22F4N2O5S/c26-23-2-1-3-24(30-23)31-37(32,33)17-5-7-19-18(9-11-35-21(19)13-17)20-6-4-15(25(27,28)29)12-22(20)36-16-8-10-34-14-16/h1-7,12-13,16,18H,8-11,14H2,(H,30,31)/t16-,18-/m0/s1
InChIKeyJBKHFEPGILUJSA-WMZOPIPTSA-N
MW538.52 g/mol
LogP5.12
Rot. Bonds6

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

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668720) has the molecular formula C25H22F4N2O5S and a molecular weight of 538.52 g/mol. Its IUPAC name is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668720
Molecular FormulaC25H22F4N2O5S
Molecular Weight538.52 g/mol
Exact Mass538.12
IUPAC Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1O[C@H]1CCOC1
InChIInChI=1S/C25H22F4N2O5S/c26-23-2-1-3-24(30-23)31-37(32,33)17-5-7-19-18(9-11-35-21(19)13-17)20-6-4-15(25(27,28)29)12-22(20)36-16-8-10-34-14-16/h1-7,12-13,16,18H,8-11,14H2,(H,30,31)/t16-,18-/m0/s1
InChIKeyJBKHFEPGILUJSA-WMZOPIPTSA-N
XLogP5.12
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668720) is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1O[C@H]1CCOC1.
What is the InChIKey of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is JBKHFEPGILUJSA-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H22F4N2O5S/c26-23-2-1-3-24(30-23)31-37(32,33)17-5-7-19-18(9-11-35-21(19)13-17)20-6-4-15(25(27,28)29)12-22(20)36-16-8-10-34-14-16/h1-7,12-13,16,18H,8-11,14H2,(H,30,31)/t16-,18-/m0/s1.
What are the key properties of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 538.52 g/mol, XLogP of 5.12, 6 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-[(3S)-oxolan-3-yl]oxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).