N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide

C26H34FNO4S — CID 149002538

IUPACN-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(F)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C26H34FNO4S/c1-4-19-5-7-21(8-6-19)28(17-18(2)3)33(29,30)22-9-10-25-23(15-22)24(27)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,18,20,24,26H,4,11-14,16-17H2,1-3H3
InChIKeyPZXZFPJPVCKQQH-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.69
Rot. Bonds7

About N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide

N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 149002538) has the molecular formula C26H34FNO4S and a molecular weight of 475.63 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
PubChem CID149002538
Molecular FormulaC26H34FNO4S
Molecular Weight475.63 g/mol
Exact Mass475.22
IUPAC NameN-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(F)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C26H34FNO4S/c1-4-19-5-7-21(8-6-19)28(17-18(2)3)33(29,30)22-9-10-25-23(15-22)24(27)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,18,20,24,26H,4,11-14,16-17H2,1-3H3
InChIKeyPZXZFPJPVCKQQH-UHFFFAOYSA-N
XLogP5.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide (CID 149002538) is N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(F)CC(C2CCOCC2)O3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The InChIKey is PZXZFPJPVCKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO4S/c1-4-19-5-7-21(8-6-19)28(17-18(2)3)33(29,30)22-9-10-25-23(15-22)24(27)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,18,20,24,26H,4,11-14,16-17H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 475.63 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 149002538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).