3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide

C15H17F3N4O3S — CID 59261322

IUPAC3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H17F3N4O3S/c16-15(17,18)3-6-26(23,24)21-11-1-2-14-13(7-11)22(4-5-25-14)9-12-8-19-10-20-12/h1-2,7-8,10,21H,3-6,9H2,(H,19,20)
InChIKeyIOFKYGIGQNKGHV-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.50
Rot. Bonds6

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

3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide (PubChem CID 59261322) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide
PubChem CID59261322
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC Name3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H17F3N4O3S/c16-15(17,18)3-6-26(23,24)21-11-1-2-14-13(7-11)22(4-5-25-14)9-12-8-19-10-20-12/h1-2,7-8,10,21H,3-6,9H2,(H,19,20)
InChIKeyIOFKYGIGQNKGHV-UHFFFAOYSA-N
XLogP2.50
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide (CID 59261322) is 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide?
The InChIKey is IOFKYGIGQNKGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3S/c16-15(17,18)3-6-26(23,24)21-11-1-2-14-13(7-11)22(4-5-25-14)9-12-8-19-10-20-12/h1-2,7-8,10,21H,3-6,9H2,(H,19,20).
What are the key properties of 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide has a molecular weight of 390.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide is sourced from PubChem (CID 59261322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).