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

C24H22F4N2O3S — CID 126649876

IUPAC(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCCCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C24H22F4N2O3S/c1-2-4-15-13-16(24(26,27)28)7-9-18(15)19-11-12-33-21-14-17(8-10-20(19)21)34(31,32)30-23-6-3-5-22(25)29-23/h3,5-10,13-14,19H,2,4,11-12H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyQQRBEACJDSAYQS-IBGZPJMESA-N
MW494.51 g/mol
LogP5.91
Rot. Bonds6

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

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126649876) has the molecular formula C24H22F4N2O3S and a molecular weight of 494.51 g/mol. Its IUPAC name is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126649876
Molecular FormulaC24H22F4N2O3S
Molecular Weight494.51 g/mol
Exact Mass494.13
IUPAC Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCCCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C24H22F4N2O3S/c1-2-4-15-13-16(24(26,27)28)7-9-18(15)19-11-12-33-21-14-17(8-10-20(19)21)34(31,32)30-23-6-3-5-22(25)29-23/h3,5-10,13-14,19H,2,4,11-12H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyQQRBEACJDSAYQS-IBGZPJMESA-N
XLogP5.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.91
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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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126649876) is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is CCCc1cc(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-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is QQRBEACJDSAYQS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F4N2O3S/c1-2-4-15-13-16(24(26,27)28)7-9-18(15)19-11-12-33-21-14-17(8-10-20(19)21)34(31,32)30-23-6-3-5-22(25)29-23/h3,5-10,13-14,19H,2,4,11-12H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 494.51 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126649876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).