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

C19H19FN4O3S — CID 59261173

IUPAC1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C19H19FN4O3S/c20-15-3-1-14(2-4-15)12-28(25,26)23-16-5-6-19-18(9-16)24(7-8-27-19)11-17-10-21-13-22-17/h1-6,9-10,13,23H,7-8,11-12H2,(H,21,22)
InChIKeyNEKOTFPPVBFTIU-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.89
Rot. Bonds6

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

1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide (PubChem CID 59261173) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide
PubChem CID59261173
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C19H19FN4O3S/c20-15-3-1-14(2-4-15)12-28(25,26)23-16-5-6-19-18(9-16)24(7-8-27-19)11-17-10-21-13-22-17/h1-6,9-10,13,23H,7-8,11-12H2,(H,21,22)
InChIKeyNEKOTFPPVBFTIU-UHFFFAOYSA-N
XLogP2.89
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide (CID 59261173) is 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide?
The InChIKey is NEKOTFPPVBFTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c20-15-3-1-14(2-4-15)12-28(25,26)23-16-5-6-19-18(9-16)24(7-8-27-19)11-17-10-21-13-22-17/h1-6,9-10,13,23H,7-8,11-12H2,(H,21,22).
What are the key properties of 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide?
1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide has a molecular weight of 402.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide is sourced from PubChem (CID 59261173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).