4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide

C25H25FN2O4S — CID 93124696

IUPAC4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
SMILESCC[C@H](c1ccccc1)N1Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C25H25FN2O4S/c1-3-23(18-7-5-4-6-8-18)28-16-19-15-21(11-14-24(19)32-17(2)25(28)29)27-33(30,31)22-12-9-20(26)10-13-22/h4-15,17,23,27H,3,16H2,1-2H3/t17-,23+/m0/s1
InChIKeyUHPRVOVXQLAOAX-GAJHUEQPSA-N
MW468.55 g/mol
LogP4.89
Rot. Bonds6

About 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide

4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide (PubChem CID 93124696) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
PubChem CID93124696
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
SMILESCC[C@H](c1ccccc1)N1Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C25H25FN2O4S/c1-3-23(18-7-5-4-6-8-18)28-16-19-15-21(11-14-24(19)32-17(2)25(28)29)27-33(30,31)22-12-9-20(26)10-13-22/h4-15,17,23,27H,3,16H2,1-2H3/t17-,23+/m0/s1
InChIKeyUHPRVOVXQLAOAX-GAJHUEQPSA-N
XLogP4.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide (CID 93124696) is 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide is CC[C@H](c1ccccc1)N1Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)C1=O.
What is the InChIKey of 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?
The InChIKey is UHPRVOVXQLAOAX-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-3-23(18-7-5-4-6-8-18)28-16-19-15-21(11-14-24(19)32-17(2)25(28)29)27-33(30,31)22-12-9-20(26)10-13-22/h4-15,17,23,27H,3,16H2,1-2H3/t17-,23+/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?
4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide has a molecular weight of 468.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide is sourced from PubChem (CID 93124696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).