1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide

C20H20FN3O3S — CID 59397286

IUPAC1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C20H20FN3O3S/c21-16-3-1-14(2-4-16)12-28(25,26)24-17-5-6-20-19(10-17)15(7-8-27-20)9-18-11-22-13-23-18/h1-6,10-11,13,15,24H,7-9,12H2,(H,22,23)
InChIKeyQMVKCBWNYJZDRQ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.60
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide

1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide (PubChem CID 59397286) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide
PubChem CID59397286
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C20H20FN3O3S/c21-16-3-1-14(2-4-16)12-28(25,26)24-17-5-6-20-19(10-17)15(7-8-27-20)9-18-11-22-13-23-18/h1-6,10-11,13,15,24H,7-9,12H2,(H,22,23)
InChIKeyQMVKCBWNYJZDRQ-UHFFFAOYSA-N
XLogP3.60
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-8-yl]methanesulfonamide
CID 9814617
US9656955, Example 672
CID 90405038
trans-N-(1-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 118023150
Cis-N-(1-(4-benzyl-7-fluoro-3-(methylamino)chroman-6-yl)azetidin-3-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 118023755
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide
CID 118116919
N-[5-(1H-imidazol-5-yl)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 9966903
5-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole
CID 24739462
5-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole
CID 169087983
N-[6-fluoro-4-(1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-8-yl]methanesulfonamide
CID 9857883
N-[6-Fluoro-3,4-dihydro-4-(1H-imidazol-5-yl)-2H-1-benzopyran-8-yl]ethanesulfonamide
CID 10268192
2,2,2-trifluoro-N-[4-(1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-8-yl]ethanesulfonamide
CID 10292047
5-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole
CID 16663246

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide (CID 59397286) is 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide?
The InChIKey is QMVKCBWNYJZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-16-3-1-14(2-4-16)12-28(25,26)24-17-5-6-20-19(10-17)15(7-8-27-20)9-18-11-22-13-23-18/h1-6,10-11,13,15,24H,7-9,12H2,(H,22,23).
What are the key properties of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide?
1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide has a molecular weight of 401.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide is sourced from PubChem (CID 59397286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).